ChemSpider 2D Image | 2-Methylbut-2-enenitrile | C5H7N

2-Methylbut-2-enenitrile

  • Molecular FormulaC5H7N
  • Average mass81.116 Da
  • Monoisotopic mass81.057846 Da
  • ChemSpider ID4784373

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Methyl-2-butenenitrile [ACD/IUPAC Name]
(2Z)-2-Méthyl-2-butènenitrile [French] [ACD/IUPAC Name]
(2Z)-2-Methyl-2-butennitril [German] [ACD/IUPAC Name]
(2Z)-2-methylbut-2-enenitrile
20068-02-4 [RN]
243-496-6 [EINECS]
2-Butenenitrile, 2-methyl-, (2Z)- [ACD/Index Name]
2-Methylbut-2-enenitrile
4403-61-6 [RN]
METHYL-2-BUTENENITRILE, (2Z)-
More...

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

HSDB 6156 [DBID]
NCGC00090805-01 [DBID]
RKI9CB99KR [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 123.6±9.0 °C at 760 mmHg
Vapour Pressure: 13.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.2±3.0 kJ/mol
Flash Point: 27.6±11.2 °C
Index of Refraction: 1.425
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.11
ACD/KOC (pH 5.5): 169.27
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.11
ACD/KOC (pH 7.4): 169.27
Polar Surface Area: 24 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 26.8±3.0 dyne/cm
Molar Volume: 97.9±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7100
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39169 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.043E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -1.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.030
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0159
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9375  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5495
   Biowin6 (MITI Non-Linear Model):   0.6190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  655 Pa (4.91 mm Hg)
  Log Koa (Koawin est  ): 3.030
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.58E-009 
       Octanol/air (Koa) model:  2.63E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.66E-007 
       Mackay model           :  3.67E-007 
       Octanol/air (Koa) model:  2.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1760 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.054 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): 2.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.79
      Log Koc:  1.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.200 (BCF = 1.585)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000338 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.479  hours
    Half-Life from Model Lake :      102.6  hours   (4.274 days)

 Removal In Wastewater Treatment:
    Total removal:              15.10  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.61  percent
    Total to Air:               13.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.01            14.6         1000       
   Water     50.8            360          1000       
   Soil      42              720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 169 hr

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