ChemSpider 2D Image | crotononitrile | C4H5N

crotononitrile

  • Molecular FormulaC4H5N
  • Average mass67.089 Da
  • Monoisotopic mass67.042198 Da
  • ChemSpider ID553494
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Butenenitrile [ACD/IUPAC Name]
(2E)-2-Butènenitrile [French] [ACD/IUPAC Name]
(2E)-2-Butennitril [German] [ACD/IUPAC Name]
(2E)-But-2-enenitrile
(E)-2-Butenenitrile
2-Butenenitrile, (2E)- [ACD/Index Name]
cis-β-Methylacrylonitrile
crotononitrile
(E)-but-2-enenitrile
[4786-20-3]
More...

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

252522_ALDRICH [DBID]
AI3-14902 [DBID]
AI3-28717 [DBID]
BRN 1719374 [DBID]
NSC 165574 [DBID]
NSC 17480 [DBID]
ZINC01645020 [DBID]
ZINC01758744 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 120.5±0.0 °C at 760 mmHg
Vapour Pressure: 15.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.9±3.0 kJ/mol
Flash Point: 20.0±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.71
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 76.71
Polar Surface Area: 24 Å2
Polarizability: 8.1±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 81.6±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) =  0.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.198  (Modified Grain method)
    MP  (exp database):  201 deg C
    BP  (exp database):  120.5 deg C
    VP  (exp database):  3.20E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 1.76E+003 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.179e+004
       log Kow used: 0.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L (25 deg C)
        Exper. Ref:  HEDOC

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67883 mg/L
    Wat Sol (Exper. database match) =  25000.00
       Exper. Ref:  HEDOC

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-004  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
   Exper Database: 1.12E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.021E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.62  (KowWin est)
  Log Kaw used:  -2.339  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0226
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9685  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5970
   Biowin6 (MITI Non-Linear Model):   0.7108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6095
 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):  2.35E+005 Pa (1.76E+003 mm Hg)
  Log Koa (Koawin est  ): 2.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-011 
       Octanol/air (Koa) model:  2.23E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-010 
       Mackay model           :  1.02E-009 
       Octanol/air (Koa) model:  1.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1600 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  10.3760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.168 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.031 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028438 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.42E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.31
      Log Koc:  1.185 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.000112 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.118  hours
    Half-Life from Model Lake :      124.5  hours   (5.188 days)

 Removal In Wastewater Treatment:
    Total removal:               7.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.69  percent
    Total to Air:                5.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.9             27.2         1000       
   Water     48              360          1000       
   Soil      45              720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 234 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form