ChemSpider 2D Image | Methyl 2-cyano-3-methylcrotonate | C7H9NO2

Methyl 2-cyano-3-methylcrotonate

  • Molecular FormulaC7H9NO2
  • Average mass139.152 Da
  • Monoisotopic mass139.063324 Da
  • ChemSpider ID217930

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

2-Butenoic acid, 2-cyano-3-methyl-, methyl ester [ACD/Index Name]
2-Cyano-3-méthyl-2-buténoate de méthyle [French] [ACD/IUPAC Name]
6666-75-7 [RN]
Methyl 2-cyano-3-methyl-2-butenoate [ACD/IUPAC Name]
Methyl 2-cyano-3-methylcrotonate
Methyl-2-cyan-3-methyl-2-butenoat [German] [ACD/IUPAC Name]
MFCD00085476 [MDL number]
7721-23-5 [RN]
CS-10175
Methyl 2-Cyano-3-methyl -2-butenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC66529 [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: 220.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.7±3.0 kJ/mol
    Flash Point: 93.4±9.4 °C
    Index of Refraction: 1.448
    Molar Refractivity: 35.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 1.37
    ACD/BCF (pH 5.5): 6.41
    ACD/KOC (pH 5.5): 131.64
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.41
    ACD/KOC (pH 7.4): 131.64
    Polar Surface Area: 50 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 33.7±3.0 dyne/cm
    Molar Volume: 134.2±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0989  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1124
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2073e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -4.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1625
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7148
   Biowin6 (MITI Non-Linear Model):   0.7767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7692
 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):  12.4 Pa (0.0927 mm Hg)
  Log Koa (Koawin est  ): 6.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-007 
       Octanol/air (Koa) model:  9.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.77E-006 
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  7.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6496 E-12 cm3/molecule-sec
      Half-Life =     1.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.302 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.369687 E-17 cm3/molecule-sec
      Half-Life =     3.100 Days (at 7E11 mol/cm3)
      Half-Life =     74.398 Hrs
   Fraction sorbed to airborne particulates (phi): 1.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.32
      Log Koc:  1.054 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.752 (BCF = 5.653)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1366  hours   (56.92 days)
    Half-Life from Model Lake :   1.5E+004  hours   (625.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.8             25.4         1000       
   Water     31.3            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0989          3.24e+003    0          
     Persistence Time: 448 hr

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