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ChemSpider 2D Image | carduusyne A | C23H34O2

carduusyne A

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID8625512

  • Double-bond stereo - Double-bond stereo

More details:

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

(6Z,8E)-6,8-Tricosadien-4,19-diinsäure [German] [ACD/IUPAC Name]
(6Z,8E)-6,8-Tricosadiene-4,19-diynoic acid [ACD/IUPAC Name]
6,8-Tricosadiene-4,19-diynoic acid, (6Z,8E)- [ACD/Index Name]
Acide (6Z,8E)-6,8-tricosadiène-4,19-diynoïque [French] [ACD/IUPAC Name]
carduusyne A
6Z,8E-tricosdien-4,19-diynoic acid

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

Density: 1.0±0.1 g/cm3
Boiling Point: 496.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 83.7±6.0 kJ/mol
Flash Point: 234.3±16.4 °C
Index of Refraction: 1.508
Molar Refractivity: 106.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.33
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 7276.51
ACD/KOC (pH 5.5): 8535.75
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 122.73
ACD/KOC (pH 7.4): 143.97
Polar Surface Area: 37 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 356.7±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  0.0008704
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011804 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.823E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -4.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6572
   Biowin2 (Non-Linear Model)     :   0.2293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8068  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5419
   Biowin6 (MITI Non-Linear Model):   0.3749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9871
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 13.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  3.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 251.7343 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.510 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.271000 E-17 cm3/molecule-sec
      Half-Life =     0.217 Days (at 7E11 mol/cm3)
      Half-Life =      5.218 Hrs
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.491E+005
      Log Koc:  5.396 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1730  hours   (72.09 days)
    Half-Life from Model Lake : 1.903E+004  hours   (792.9 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0315          0.853        1000       
   Water     3.74            360          1000       
   Soil      28.5            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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