ChemSpider 2D Image | DIETHYL (ALPHA-CYANOBENZYL)MALONATE | C15H17NO4

DIETHYL (α-CYANOBENZYL)MALONATE

  • Molecular FormulaC15H17NO4
  • Average mass275.300 Da
  • Monoisotopic mass275.115753 Da
  • ChemSpider ID572533

More details:






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

[Cyano(phényl)méthyl]malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
185067-05-4 [RN]
DIETHYL (α-CYANOBENZYL)MALONATE
Diethyl [cyano(phenyl)methyl]malonate [ACD/IUPAC Name]
Diethyl-[cyan(phenyl)methyl]malonat [German] [ACD/IUPAC Name]
MFCD00092181 [MDL number]
NCYR&YVO2&VO2 [WLN]
Propanedioic acid, 2-(cyanophenylmethyl)-, diethyl ester [ACD/Index Name]
diethyl [cyano(phenyl)methyl]propanedioate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000037763 [DBID]
SMR000039391 [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: 403.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 176.3±18.9 °C
    Index of Refraction: 1.511
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 55.26
    ACD/KOC (pH 5.5): 614.90
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 55.22
    ACD/KOC (pH 7.4): 614.53
    Polar Surface Area: 76 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 239.3±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) =  1.97
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  359.08  (Adapted Stein & Brown method)
        Melting Pt (deg C):  17.43  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.03E-005  (Modified Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  192.5
           log Kow used: 1.97 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  450.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.27E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.511E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.97  (KowWin est)
      Log Kaw used:  -8.874  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.844
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3999
       Biowin2 (Non-Linear Model)     :   1.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8108  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8481  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7325
       Biowin6 (MITI Non-Linear Model):   0.7966
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6809
     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):  0.0107 Pa (8.03E-005 mm Hg)
      Log Koa (Koawin est  ): 10.844
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00028 
           Octanol/air (Koa) model:  0.0171 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.01 
           Mackay model           :  0.0219 
           Octanol/air (Koa) model:  0.578 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   8.6320 E-12 cm3/molecule-sec
          Half-Life =     1.239 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    14.869 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.016 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  259.8
          Log Koc:  2.415 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.499E-005  L/mol-sec
      Kb Half-Life at pH 8:     337.957  years  
      Kb Half-Life at pH 7:    3379.575  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.817 (BCF = 6.558)
           log Kow used: 1.97 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.971E+007  hours   (1.238E+006 days)
        Half-Life from Model Lake : 3.241E+008  hours   (1.35E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.22  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.12  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       0.000639        29.7         1000       
       Water     23.1            360          1000       
       Soil      76.8            720          1000       
       Sediment  0.0791          3.24e+003    0          
         Persistence Time: 706 hr
    
    
    
    
                        

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