ChemSpider 2D Image | 2-Isopropylsuccinic acid | C7H12O4

2-Isopropylsuccinic acid

  • Molecular FormulaC7H12O4
  • Average mass160.168 Da
  • Monoisotopic mass160.073563 Da
  • ChemSpider ID198211

More details:

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

2338-45-6 [RN]
2-Isopropylbernsteinsäure [German] [ACD/IUPAC Name]
2-Isopropylsuccinic acid [ACD/IUPAC Name]
Acide 2-isopropylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-(1-methylethyl)- [ACD/Index Name]
2-(PROPAN-2-YL)BUTANEDIOIC ACID
2651-93-6 [RN]
2-ISOPROPYLBUTANEDIOIC ACID
BUTANEDIOIC ACID, (1-METHYLETHYL)-, (R)-
Isopropylbernsteins??ure
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC19884 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 257.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±6.0 kJ/mol
    Flash Point: 124.0±16.3 °C
    Index of Refraction: 1.472
    Molar Refractivity: 37.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): -1.13
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.09
    ACD/LogD (pH 7.4): -4.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 75 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 134.1±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00027  (Modified Grain method)
    Subcooled liquid VP: 0.00132 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):  5.509e+004
       log Kow used: 0.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.27e+004 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37798 mg/L
    Wat Sol (Exper. database match) =  62700.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-011  atm-m3/mole
   Group Method:   2.13E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -9.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8167
   Biowin2 (Non-Linear Model)     :   0.8829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5744  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3878  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5469
   Biowin6 (MITI Non-Linear Model):   0.6082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7448
 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):  0.176 Pa (0.00132 mm Hg)
  Log Koa (Koawin est  ): 9.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-005 
       Octanol/air (Koa) model:  0.00176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000615 
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8236 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.810 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.83
      Log Koc:  1.503 

 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: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.479E+008  hours   (1.449E+007 days)
    Half-Life from Model Lake : 3.795E+009  hours   (1.581E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       7.4e-005        37.6         1000       
   Water     33              208          1000       
   Soil      66.9            416          1000       
   Sediment  0.059           1.87e+003    0          
     Persistence Time: 393 hr

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