ChemSpider 2D Image | Dodecenoic acid | C12H22O2

Dodecenoic acid

  • Molecular FormulaC12H22O2
  • Average mass198.302 Da
  • Monoisotopic mass198.161987 Da
  • ChemSpider ID4445856

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Dodecenoic acid [ACD/IUPAC Name]
(2E)-2-Dodecensäure [German] [ACD/IUPAC Name]
(2E)-Dodec-2-enoic acid
(E)-Dodec-2-enoic acid
10Z-dodecenoic acid
2-dodecenoic acid [ACD/IUPAC Name]
2-Dodecenoic acid, (2E)- [ACD/Index Name]
32466-54-9 [RN]
4412-16-2 [RN]
5E-dodecenoic acid
More...

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

32466-54-9, 4412-16-2 [DBID]
CHEBI:37162 [DBID]
LMFA01030037 [DBID]
PLM [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 311.7±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 60.8±6.0 kJ/mol
Flash Point: 216.6±10.2 °C
Index of Refraction: 1.464
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 292.02
ACD/KOC (pH 5.5): 1210.65
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 4.70
ACD/KOC (pH 7.4): 19.47
Polar Surface Area: 37 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 214.9±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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000969  (Modified Grain method)
    MP  (exp database):  17.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.123
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6192 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-006  atm-m3/mole
   Group Method:   2.18E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.772E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -3.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.528
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8343
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4239  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7115
   Biowin6 (MITI Non-Linear Model):   0.8097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6864
 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):  0.129 Pa (0.000969 mm Hg)
  Log Koa (Koawin est  ): 8.528
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-005 
       Octanol/air (Koa) model:  8.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000838 
       Mackay model           :  0.00185 
       Octanol/air (Koa) model:  0.00658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.2032 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  33.8632 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.790 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 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: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      379.6  hours   (15.82 days)
    Half-Life from Model Lake :       4260  hours   (177.5 days)

 Removal In Wastewater Treatment:
    Total removal:              69.55  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.89  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.973           7.03         1000       
   Water     23.8            208          1000       
   Soil      64.8            416          1000       
   Sediment  10.5            1.87e+003    0          
     Persistence Time: 312 hr

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