ChemSpider 2D Image | Diethyl (1-cyano-3-methylbutyl)malonate | C13H21NO4

Diethyl (1-cyano-3-methylbutyl)malonate

  • Molecular FormulaC13H21NO4
  • Average mass255.310 Da
  • Monoisotopic mass255.147064 Da
  • ChemSpider ID9840762

More details:

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

(1-Cyano-3-méthylbutyl)malonate de diéthyle [French] [ACD/IUPAC Name]
1,3-Diethyl 2-(1-cyano-3-methylbutyl)propanedioate
186038-82-4 [RN]
Diethyl (1-cyano-3-methylbutyl)malonate [ACD/IUPAC Name]
Diethyl 2-(1-cyano-3-methylbutyl)malonate
Diethyl-(1-cyan-3-methylbutyl)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(1-cyano-3-methylbutyl)-, diethyl ester [ACD/Index Name]
1-cyano-3-methyl butylpropanedioic acid diethyl ester
1-cyano-3-methyl butyl-Propanedioic acid diethyl ester
1-cyano-3-Methylbutyl-Propanedioic acid diethyl ester
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 355.7±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 155.4±15.3 °C
    Index of Refraction: 1.449
    Molar Refractivity: 65.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.46
    ACD/KOC (pH 5.5): 543.15
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.45
    ACD/KOC (pH 7.4): 543.02
    Polar Surface Area: 76 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 244.6±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  174.1
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1356.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.084E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2814
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8721  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7096
   Biowin6 (MITI Non-Linear Model):   0.7938
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4419
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2441 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.38
      Log Koc:  1.788 

 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 = 0.958 (BCF = 9.073)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.425E+005  hours   (3.094E+004 days)
    Half-Life from Model Lake :   8.1E+006  hours   (3.375E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       0.0235          31.1         1000       
   Water     21.3            360          1000       
   Soil      78.5            720          1000       
   Sediment  0.0898          3.24e+003    0          
     Persistence Time: 720 hr

    Click to predict properties on the Chemicalize site


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