ChemSpider 2D Image | (9Z)-9-Icosenoic acid | C20H38O2

(9Z)-9-Icosenoic acid

  • Molecular FormulaC20H38O2
  • Average mass310.514 Da
  • Monoisotopic mass310.287170 Da
  • ChemSpider ID4445894
  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-9-Icosenoic acid [ACD/IUPAC Name]
(9Z)-9-Icosensäure [German] [ACD/IUPAC Name]
(9Z)-Icos-9-enoic acid
9-Eicosenoic acid, (9Z)- [ACD/Index Name]
Acide (9Z)-9-icosénoïque [French] [ACD/IUPAC Name]
(Z)-eicos-9-enoic acid
(Z)-icos-9-enoic acid
29204-02-2 [RN]

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

CHEBI:32419 [DBID]
LMFA01030084 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 402.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 71.8±6.0 kJ/mol
Flash Point: 299.5±15.2 °C
Index of Refraction: 1.467
Molar Refractivity: 96.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.76
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 100035.47
ACD/KOC (pH 5.5): 78333.00
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 1604.17
ACD/KOC (pH 7.4): 1256.15
Polar Surface Area: 37 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 346.9±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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-006  (Modified Grain method)
    MP  (exp database):  23 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0009611
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019024 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-005  atm-m3/mole
   Group Method:   3.88E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -2.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.7476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1759  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.8381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8943
 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):  0.000676 Pa (5.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00444 
       Octanol/air (Koa) model:  0.039 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.757 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.3519 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.9519 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.638 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.493 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.97E+004
      Log Koc:  4.599 

 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: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      28.39  hours   (1.183 days)
    Half-Life from Model Lake :      457.5  hours   (19.06 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       0.049           1.29         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr


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