ChemSpider 2D Image | (2R)-2-Hydroxy(3-~13~C)butanedioic acid | C313CH6O5

(2R)-2-Hydroxy(3-13C)butanedioic acid

  • Molecular FormulaC313CH6O5
  • Average mass135.080 Da
  • Monoisotopic mass135.024872 Da
  • ChemSpider ID9128781
  • defined stereocentres - 1 of 1 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(2R)-2-Hydroxy(3-13C)butandisäure [German] [ACD/IUPAC Name]
(2R)-2-Hydroxy(3-13C)butanedioic acid [ACD/IUPAC Name]
Acide (2R)-2-hydroxy(3-13C)butanedioïque [French] [ACD/IUPAC Name]
Butanedioic-2-13C acid, 3-hydroxy-, (3R)- [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.529
Molar Refractivity: 25.2±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 10.0±0.5 10-24cm3
Surface Tension: 86.3±3.0 dyne/cm
Molar Volume: 81.7±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) =  -1.68
    Log Kow (Exper. database match) =  -1.26
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    MP  (exp database):  131 deg C
    VP  (exp database):  3.28E-08 mm Hg at 25 deg C
    Subcooled liquid VP: 3.67E-007 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.26 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (26 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  3.64e+005 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  364000.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.170E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (exp database)
  Log Kaw used:  -10.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7920  (days        )
   Biowin4 (Primary Survey Model) :   4.5549  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8354
   Biowin6 (MITI Non-Linear Model):   0.9053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2025
 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):  4.89E-005 Pa (3.67E-007 mm Hg)
  Log Koa (Koawin est  ): 9.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0613 
       Octanol/air (Koa) model:  0.000392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.689 
       Mackay model           :  0.831 
       Octanol/air (Koa) model:  0.0304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3054 E-12 cm3/molecule-sec
      Half-Life =     1.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.454 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.76 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.26 (expkow database)

 Volatilization from Water:
    Henry LC:  8.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.042E+008  hours   (3.351E+007 days)
    Half-Life from Model Lake : 8.774E+009  hours   (3.656E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.73e-005       30.9         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr


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