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ChemSpider 2D Image | (+)-Abscisic acid | C15H20O4

(+)-Abscisic acid

  • Molecular FormulaC15H20O4
  • Average mass264.317 Da
  • Monoisotopic mass264.136169 Da
  • ChemSpider ID4444418

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(+)-Abscisic acid
(+)-(cis,trans)-Abscisic Acid
(+)-(S)-ABA
(+)-(S)-Abscisic Acid
(±)-cis,trans-abscisic acid
(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid [ACD/IUPAC Name]
(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadiensäure [German] [ACD/IUPAC Name]
(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
(2Z,4E)-5-[(1S)-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic Acid
(7E,9Z)-(6S)-6-Hydroxy-3-oxo-11-apo-e-caroten-11-oic Acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

PBI 58 [DBID]
00012_FLUKA [DBID]
A4906_SIGMA [DBID]
A8451_SIGMA [DBID]
BRN 2698956 [DBID]
C06082 [DBID]
C11060 [DBID]
CHEBI:2365 [DBID]
CHEBI:28937 [DBID]
NSC 146877 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      The naturally occurring (1'<stereo>S</stereo>)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought and cold. ChEBI CHEBI:2365
      The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses ; such as drought and cold. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2365
      The naturally occurring (1'S)-(+) enantiomer of abscisic acid. It is an important sesquiterpenoid plant hormone which acts as a regulator of plant responses to environmental stresses such as drought a nd cold. ChEBI CHEBI:2365

    • Bio Activity:

      Phytohormone and endogenous lanthionine synthetase C-like 2 (LANCL2) ligand. Regulates dormancy of plant seeds and other stress responses in plants. Able to regulate the expression of hundreds of plant genes via complex interactions with several intracellular signaling systems. Stimulates the activity of innate immune cells, insulin-releasing pancreatic ? cells and plays an important role in managing glucose homeostasis. Also stimulates proliferation of human mesenchymal and hematopoietic stem cells. Can induce gene regulations as part of the chemically induced CRISPR–dCas9 system. Hello Bio HB4674

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 458.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±6.0 kJ/mol
Flash Point: 245.4±25.2 °C
Index of Refraction: 1.583
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.93
ACD/KOC (pH 5.5): 33.07
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 221.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.35E-009  (Modified Grain method)
    MP  (exp database):  160 deg C
    Subcooled liquid VP: 1.05E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1472
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  775.07 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3334
   Biowin2 (Non-Linear Model)     :   0.0180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5329  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4060
   Biowin6 (MITI Non-Linear Model):   0.1289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7699
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.8382 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.874 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.238E+010  hours   (1.349E+009 days)
    Half-Life from Model Lake : 3.532E+011  hours   (1.472E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.49e-006       1.24         1000       
   Water     17.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.115           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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