ChemSpider 2D Image | MFCD00756954 | C17H20N2O5

MFCD00756954

  • Molecular FormulaC17H20N2O5
  • Average mass332.351 Da
  • Monoisotopic mass332.137207 Da
  • ChemSpider ID555401

More details:

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

Acétamido(4-cyanobenzyl)malonate de diéthyle [French] [ACD/IUPAC Name]
DIETHYL 2-(ACETYLAMINO)-2-(4-CYANOBENZYL)MALONATE
Diethyl acetamido(4-cyanobenzyl)malonate [ACD/IUPAC Name]
Diethyl-acetamido(4-cyanbenzyl)malonat [German] [ACD/IUPAC Name]
MFCD00756954
Propanedioic acid, 2-(acetylamino)-2-[(4-cyanophenyl)methyl]-, diethyl ester [ACD/Index Name]
52117-01-8 [RN]
diethyl (acetylamino)(4-cyanobenzyl)malonate
DIETHYL 2-ACETAMIDO-2-(4-CYANOBENZYL)MALONATE
propanedioic acid, (acetylamino)[(4-cyanophenyl)methyl]-, diethyl ester

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 513.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 264.1±30.1 °C
    Index of Refraction: 1.532
    Molar Refractivity: 85.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.80
    ACD/KOC (pH 5.5): 326.32
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.80
    ACD/KOC (pH 7.4): 326.30
    Polar Surface Area: 105 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.5±5.0 dyne/cm
    Molar Volume: 274.9±5.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  224
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  821.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.677E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -12.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3256
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7540
   Biowin6 (MITI Non-Linear Model):   0.6491
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4126
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 14.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  37.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9297 E-12 cm3/molecule-sec
      Half-Life =     0.979 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.4
      Log Koc:  2.404 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.169E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.880  years  
  Kb Half-Life at pH 7:      18.796  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.457 (BCF = 2.861)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.105E+011  hours   (8.772E+009 days)
    Half-Life from Model Lake : 2.297E+012  hours   (9.569E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       4.58e-007       23.5         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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