Found 189 results

Search term: MF = 'C_{16}H_{26}O_{7}'
ChemSpider 2D Image | Picrocrocin | C16H26O7

Picrocrocin

  • Molecular FormulaC16H26O7
  • Average mass330.373 Da
  • Monoisotopic mass330.167847 Da
  • ChemSpider ID115678

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(1R)-4-Formyl-3,5,5-trimethyl-3-cyclohexen-1-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1R)-4-Formyl-3,5,5-trimethyl-3-cyclohexen-1-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
(1R)-4-Formyl-3,5,5-trimethylcyclohex-3-en-1-yl β-D-glucopyranoside
(4R)-2,6,6-trimethyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohex-1-ene-1-carbaldehyde
(R)-4-(b-D-Glucopyranosyloxy)-2,6,6-trimethyl-1-cyclohexene-1-carboxaldehyde
138-55-6 [RN]
1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (4R)- [ACD/Index Name]
1-Cyclohexene-1-carboxaldehyde, 4-(β-D-glucopyranosyloxy)-2,6,6-trimethyl-, (R)-
ON5B022511
Picrocrocin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

37745 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.3±6.0 kJ/mol
Flash Point: 187.1±23.6 °C
Index of Refraction: 1.561
Molar Refractivity: 81.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.68
ACD/LogD (pH 7.4): 0.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.68
Polar Surface Area: 116 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 251.0±5.0 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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-013  (Modified Grain method)
    Subcooled liquid VP: 3.12E-011 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):  7707
       log Kow used: 0.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -14.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6312
   Biowin2 (Non-Linear Model)     :   0.8001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9018  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9126  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0205
   Biowin6 (MITI Non-Linear Model):   0.5292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4249
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.16E-009 Pa (3.12E-011 mm Hg)
  Log Koa (Koawin est  ): 14.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  721 
       Octanol/air (Koa) model:  161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2499 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+013  hours   (1.111E+012 days)
    Half-Life from Model Lake :  2.91E+014  hours   (1.212E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.67e-005       1.73         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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