ChemSpider 2D Image | octenylsuccinic acid | C12H20O4

octenylsuccinic acid

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID9451246

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-octenylsuccinic acid
1-OCTENYLSUCCINIC ACID, (1E)-
2-[(1E)-1-Octen-1-yl]bernsteinsäure [German] [ACD/IUPAC Name]
2-[(1E)-1-Octen-1-yl]succinic acid [ACD/IUPAC Name]
Acide 2-[(1E)-1-octén-1-yl]succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[(1E)-1-octen-1-yl]- [ACD/Index Name]
Butanedioic acid, 2-octenyl-
Butanedioic acid, octenyl-
OCTENYL SUCCINIC ACID
octenylsuccinic acid
More...

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

660854YI1A [DBID]
UNII:660854YI1A [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 350.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 65.4±6.0 kJ/mol
Flash Point: 180.2±18.8 °C
Index of Refraction: 1.491
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 12.74
ACD/LogD (pH 7.4): -1.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 43.1±3.0 dyne/cm
Molar Volume: 209.9±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-006  (Modified Grain method)
    Subcooled liquid VP: 2.56E-005 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):  264.8
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.85 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 :   4.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8927
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7222  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5586  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6539
   Biowin6 (MITI Non-Linear Model):   0.6809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6554
 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):  0.00341 Pa (2.56E-005 mm Hg)
  Log Koa (Koawin est  ): 11.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000879 
       Octanol/air (Koa) model:  0.102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0308 
       Mackay model           :  0.0657 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.7953 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.3953 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.725 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): 0.0482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  794
      Log Koc:  2.900 

 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: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.927E+007  hours   (8.03E+005 days)
    Half-Life from Model Lake : 2.102E+008  hours   (8.76E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0014          1.36         1000       
   Water     19              208          1000       
   Soil      80.8            416          1000       
   Sediment  0.201           1.87e+003    0          
     Persistence Time: 460 hr

Click to predict properties on the Chemicalize site


Advertisement