ChemSpider 2D Image | [4-(1,1-Dicarboxyethyl)benzyl](methyl)malonic acid | C15H16O8

[4-(1,1-Dicarboxyethyl)benzyl](methyl)malonic acid

  • Molecular FormulaC15H16O8
  • Average mass324.283 Da
  • Monoisotopic mass324.084503 Da
  • ChemSpider ID8743360

More details:






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

[4-(1,1-Dicarboxyethyl)benzyl](methyl)malonic acid [ACD/IUPAC Name]
[4-(1,1-Dicarboxyethyl)benzyl](methyl)malonsäure [German] [ACD/IUPAC Name]
189287-73-8 [RN]
2-[4-(2,2-Dicarboxypropyl)phenyl]-2-methylpropanedioic acid
Acide [4-(1,1-dicarboxyéthyl)benzyl](méthyl)malonique [French] [ACD/IUPAC Name]
Propanedioic acid, 2-[[4-(1,1-dicarboxyethyl)phenyl]methyl]-2-methyl- [ACD/Index Name]
{[4-(1,1-Dicarboxyethyl)phenyl]methyl}(methyl)propanedioic acid
1346604-53-2 [RN]
2-(4-(1,1-DICARBOETHOXY)BENZYL)-2-METHYL MALONIC ACID
2-(4-(1,1-dicarboxyethyl)benzyl)-2-methylmalonic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 583.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 320.8±26.6 °C
Index of Refraction: 1.601
Molar Refractivity: 74.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -3.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 72.6±3.0 dyne/cm
Molar Volume: 217.0±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-012  (Modified Grain method)
    Subcooled liquid VP: 1.37E-009 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):  4831
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.315E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -20.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5707
   Biowin2 (Non-Linear Model)     :   0.1309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4419  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5467  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.2488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2521
 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):  1.83E-007 Pa (1.37E-009 mm Hg)
  Log Koa (Koawin est  ): 21.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  16.4 
       Octanol/air (Koa) model:  7.52E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3758 E-12 cm3/molecule-sec
      Half-Life =     1.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.690 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.706E+004
      Log Koc:  4.432 

 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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.243E+019  hours   (9.347E+017 days)
    Half-Life from Model Lake : 2.447E+020  hours   (1.02E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.65e-012       27.4         1000       
   Water     32.3            208          1000       
   Soil      67.7            416          1000       
   Sediment  0.0588          1.87e+003    0          
     Persistence Time: 396 hr




                    

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