ChemSpider 2D Image | Isobutyl cyanoacetate | C7H11NO2

Isobutyl cyanoacetate

  • Molecular FormulaC7H11NO2
  • Average mass141.168 Da
  • Monoisotopic mass141.078979 Da
  • ChemSpider ID24147

More details:

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

13361-31-4 [RN]
236-422-9 [EINECS]
2-methylpropyl 2-cyanoacetate
Acetic acid, 2-cyano-, 2-methylpropyl ester [ACD/Index Name]
Cyanoacétate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl cyanoacetate [ACD/IUPAC Name]
Isobutyl-cyanacetat [German] [ACD/IUPAC Name]
[13361-31-4] [RN]
2-cyanoacetic acid isobutyl ester
2-methylpropanoic acid (2-cyano-1-oxoethyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1761677 [DBID]
ID1WNZ1D0S [DBID]
ZINC02019684 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 201.7±8.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 82.9±5.2 °C
    Index of Refraction: 1.425
    Molar Refractivity: 36.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): -1.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 33.9±3.0 dyne/cm
    Molar Volume: 141.3±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) =  0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.141  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7297
       log Kow used: 0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.92  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1615
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9450  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8078  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7565
   Biowin6 (MITI Non-Linear Model):   0.8731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7349
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 6.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  2.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  2.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6139 E-12 cm3/molecule-sec
      Half-Life =     2.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.81
      Log Koc:  1.072 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.425E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.248  days   
  Kb Half-Life at pH 7:      12.485  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4093  hours   (170.6 days)
    Half-Life from Model Lake : 4.475E+004  hours   (1865 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            55.6         1000       
   Water     39.2            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0774          3.24e+003    0          
     Persistence Time: 461 hr

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