ChemSpider 2D Image | Tetramethyl 1,1,3,3-propanetetracarboxylate | C11H16O8

Tetramethyl 1,1,3,3-propanetetracarboxylate

  • Molecular FormulaC11H16O8
  • Average mass276.240 Da
  • Monoisotopic mass276.084503 Da
  • ChemSpider ID1694326

More details:

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

1,1,3,3-Propanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
1,1,3,3-Propanetetracarboxylic acid, tetramethyl ester [ACD/Index Name]
Tetramethyl 1,1,3,3-propanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl propane-1,1,3,3-tetracarboxylate
Tetramethyl-1,1,3,3-propantetracarboxylat [German] [ACD/IUPAC Name]
1,1,3,3-Propanetetracarboxylic acid tetramethyl ester
1,1,3,3-tetramethyl propane-1,1,3,3-tetracarboxylate
2,4-bis-methoxycarbonyl-pentanedioic acid dimethyl ester
28781-92-2 [RN]
BS-16363
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0002182.P001 [DBID]
CBMicro_001944 [DBID]
MLS000533782 [DBID]
SMR000141220 [DBID]
ZINC02945343 [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: 294.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 123.7±26.0 °C
Index of Refraction: 1.447
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 0.71
ACD/BCF (pH 5.5): 2.05
ACD/KOC (pH 5.5): 58.21
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.05
ACD/KOC (pH 7.4): 58.20
Polar Surface Area: 105 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 224.8±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00214  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.351e+004
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3013e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.309E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -9.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3128
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1495  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3650  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2150
   Biowin6 (MITI Non-Linear Model):   0.9905
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8995
 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):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 9.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000973 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.0722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7421 E-12 cm3/molecule-sec
      Half-Life =     3.901 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    46.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  560.9
      Log Koc:  2.749 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.397E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.969  years  
  Kb Half-Life at pH 7:      29.691  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.334E+008  hours   (9.723E+006 days)
    Half-Life from Model Lake : 2.546E+009  hours   (1.061E+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       9.79e-005       93.6         1000       
   Water     38.6            360          1000       
   Soil      61.3            720          1000       
   Sediment  0.0711          3.24e+003    0          
     Persistence Time: 581 hr

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