ChemSpider 2D Image | (2S)-2-isopropylmalic acid | C7H12O5

(2S)-2-isopropylmalic acid

  • Molecular FormulaC7H12O5
  • Average mass176.167 Da
  • Monoisotopic mass176.068466 Da
  • ChemSpider ID4444155

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Hydroxy-2-(1-methylethyl)butanedioic acid
(2S)-2-Hydroxy-2-isopropylbernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-Hydroxy-2-isopropylsuccinic acid [ACD/IUPAC Name]
(2S)-2-isopropylmalic acid
256-395-7 [EINECS]
49601-06-1 [RN]
Acide (2S)-2-hydroxy-2-isopropylsuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-, (2S)- [ACD/Index Name]
(-)-2-Hydroxy-2-isopropylbutanedioic acid
(2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid
More...

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

3237-44-3; 49601-06-1 [DBID]
C02504 [DBID]
CHEBI:35128 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 306.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.4±6.0 kJ/mol
Flash Point: 153.3±20.2 °C
Index of Refraction: 1.507
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 95 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 131.3±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 9.55E-006 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):  8.646e+005
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -10.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6251
   Biowin2 (Non-Linear Model)     :   0.5175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3269  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2113  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6175
   Biowin6 (MITI Non-Linear Model):   0.6169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5764
 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):  0.00127 Pa (9.55E-006 mm Hg)
  Log Koa (Koawin est  ): 9.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00236 
       Octanol/air (Koa) model:  0.00146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0784 
       Mackay model           :  0.159 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5485 E-12 cm3/molecule-sec
      Half-Life =     0.926 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+008  hours   (1.644E+007 days)
    Half-Life from Model Lake : 4.303E+009  hours   (1.793E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.58e-005       22.2         1000       
   Water     34.3            208          1000       
   Soil      65.7            416          1000       
   Sediment  0.0595          1.87e+003    0          
     Persistence Time: 388 hr

Click to predict properties on the Chemicalize site


Advertisement