ChemSpider 2D Image | Tetramethyl 3-isobutyl-1,1,2,2-cyclopropanetetracarboxylate | C15H22O8

Tetramethyl 3-isobutyl-1,1,2,2-cyclopropanetetracarboxylate

  • Molecular FormulaC15H22O8
  • Average mass330.330 Da
  • Monoisotopic mass330.131470 Da
  • ChemSpider ID767793

More details:

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

1,1,2,2-Cyclopropanetetracarboxylic acid, 3-(2-methylpropyl)-, tetramethyl ester [ACD/Index Name]
3-Isobutyl-1,1,2,2-cyclopropanetétracarboxylate de tétraméthyle [French] [ACD/IUPAC Name]
Tetramethyl 3-isobutyl-1,1,2,2-cyclopropanetetracarboxylate [ACD/IUPAC Name]
Tetramethyl-3-isobutyl-1,1,2,2-cyclopropantetracarboxylat [German] [ACD/IUPAC Name]
1,1,2,2-TETRAMETHYL 3-(2-METHYLPROPYL)CYCLOPROPANE-1,1,2,2-TETRACARBOXYLATE
6077-72-1 [RN]
6127-51-1 [RN]
TETRAMETHYL 3-(2-METHYLPROPYL)CYCLOPROPANE-1,1,2,2-TETRACARBOXYLATE

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

BIM-0007399.P001 [DBID]
CBMicro_007649 [DBID]
ZINC00449125 [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: 378.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 162.6±26.5 °C
Index of Refraction: 1.472
Molar Refractivity: 76.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.60
ACD/KOC (pH 5.5): 585.53
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.60
ACD/KOC (pH 7.4): 585.53
Polar Surface Area: 105 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 271.5±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000225 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):  460.6
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2481.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -9.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9191
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9801  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2532
   Biowin6 (MITI Non-Linear Model):   0.9799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2772
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.03 Pa (0.000225 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0036 
       Mackay model           :  0.00794 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0764 E-12 cm3/molecule-sec
      Half-Life =     2.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00577 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5103
      Log Koc:  3.708 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.085E-002  L/mol-sec
  Kb Half-Life at pH 8:     157.769  days   
  Kb Half-Life at pH 7:       4.319  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -1.226 (BCF = 0.05945)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+008  hours   (7.765E+006 days)
    Half-Life from Model Lake : 2.033E+009  hours   (8.471E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.65e-005       50.6         1000       
   Water     33.7            900          1000       
   Soil      66.3            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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