ChemSpider 2D Image | MFCD00224122 | C23H24O8

MFCD00224122

  • Molecular FormulaC23H24O8
  • Average mass428.432 Da
  • Monoisotopic mass428.147125 Da
  • ChemSpider ID2105390

More details:

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

{[4-(1,3-Diméthoxy-1,3-dioxo-2-propanyl)phényl](phényl)méthyl}malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl {[4-(1,3-dimethoxy-1,3-dioxo-2-propanyl)phenyl](phenyl)methyl}malonate [ACD/IUPAC Name]
dimethyl 2-[{4-[2-methoxy-1-(methoxycarbonyl)-2-oxoethyl]phenyl}(phenyl)methyl]malonate
Dimethyl-{[4-(1,3-dimethoxy-1,3-dioxo-2-propanyl)phenyl](phenyl)methyl}malonat [German] [ACD/IUPAC Name]
MFCD00224122
Propanedioic acid, 2-[[4-[2-methoxy-1-(methoxycarbonyl)-2-oxoethyl]phenyl]phenylmethyl]-, dimethyl ester [ACD/Index Name]
2-(4-(2,2-BIS-METHOXYCARBONYL-1-PH-ETHYL)-PHENYL)-MALONIC ACID DIMETHYL ESTER
dimethyl [{4-[2-methoxy-1-(methoxycarbonyl)-2-oxoethyl]phenyl}(phenyl)methyl]malonate

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

CBDivE_010169 [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: 512.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.3±3.0 kJ/mol
Flash Point: 219.9±28.8 °C
Index of Refraction: 1.538
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.00
ACD/KOC (pH 5.5): 1516.38
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.97
ACD/KOC (pH 7.4): 1516.19
Polar Surface Area: 105 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 45.3±3.0 dyne/cm
Molar Volume: 349.5±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-007 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):  9.824
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.26E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.829E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -12.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4777
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6855  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0133  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8179
   Biowin6 (MITI Non-Linear Model):   0.8214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2359
 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):  2.73E-005 Pa (2.05E-007 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8650 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.257 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.341E+005
      Log Koc:  5.921 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.912E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.148  years  
  Kb Half-Life at pH 7:      11.484  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.389 (BCF = 24.47)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.26E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.362E+010  hours   (2.234E+009 days)
    Half-Life from Model Lake :  5.85E+011  hours   (2.437E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       1.03e-006       18.5         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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