ChemSpider 2D Image | Tetramethyl (2R,3R)-1,2,3,4-butanetetracarboxylate | C12H18O8

Tetramethyl (2R,3R)-1,2,3,4-butanetetracarboxylate

  • Molecular FormulaC12H18O8
  • Average mass290.267 Da
  • Monoisotopic mass290.100159 Da
  • ChemSpider ID1267959

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3R)-1,2,3,4-Butanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
1,2,3,4-Butanetetracarboxylic acid, tetramethyl ester, (2R,3R)- [ACD/Index Name]
Tetramethyl (2R,3R)-1,2,3,4-butanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-(2R,3R)-1,2,3,4-butantetracarboxylat [German] [ACD/IUPAC Name]
30984-10-2 [RN]
DL-Butane-1,2,3,4-tetracarboxylic acid tetramethylester
MFCD22382016 [MDL number]
N.N.

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

CCRIS 6892 [DBID]
ZINC01733613 [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: 349.7±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 151.1±26.5 °C
Index of Refraction: 1.449
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.89
ACD/KOC (pH 5.5): 74.45
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.89
ACD/KOC (pH 7.4): 74.45
Polar Surface Area: 105 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 241.3±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):  312.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000999  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7436
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.54E-012  atm-m3/mole
   Group Method:   4.66E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.131E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -9.645  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3061
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1185  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3448  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2227
   Biowin6 (MITI Non-Linear Model):   0.9907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9255
 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):  0.133 Pa (0.000999 mm Hg)
  Log Koa (Koawin est  ): 9.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E-005 
       Octanol/air (Koa) model:  0.00226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000813 
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  0.153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4024 E-12 cm3/molecule-sec
      Half-Life =     3.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00131 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1013
      Log Koc:  3.006 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.575E-002  L/mol-sec
  Kb Half-Life at pH 8:     224.396  days   
  Kb Half-Life at pH 7:       6.144  years  

 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:  4.66E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.141E+010  hours   (8.919E+008 days)
    Half-Life from Model Lake : 2.335E+011  hours   (9.73E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       1.09e-006       75.5         1000       
   Water     37.9            360          1000       
   Soil      62              720          1000       
   Sediment  0.0707          3.24e+003    0          
     Persistence Time: 586 hr

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