ChemSpider 2D Image | Sorbonitrile | C6H7N

Sorbonitrile

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID4517501

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Hexadienenitrile [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiènenitrile [French] [ACD/IUPAC Name]
(2E,4E)-2,4-Hexadiennitril [German] [ACD/IUPAC Name]
(2E,4E)-Hexa-2,4-dienenitrile
1516-01-4 [RN]
2,4-Hexadienenitrile [ACD/Index Name] [ACD/IUPAC Name]
2,4-Hexadienenitrile, (2E,4E)- [ACD/Index Name]
Sorbonitrile
(2E,4E)hexa-2,4-dienenitrile
2,4-Hexadiene-1-nitrile
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 168.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 54.8±11.2 °C
Index of Refraction: 1.464
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.26
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.35
ACD/KOC (pH 5.5): 222.40
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.35
ACD/KOC (pH 7.4): 222.40
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 108.2±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  177.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -35.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4325
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17578 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 :   2.72E-004  atm-m3/mole
   Group Method:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.032E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -1.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1186
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2093  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.5510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1447
 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):  129 Pa (0.971 mm Hg)
  Log Koa (Koawin est  ): 3.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32E-008 
       Octanol/air (Koa) model:  5.42E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.37E-007 
       Mackay model           :  1.85E-006 
       Octanol/air (Koa) model:  4.34E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8560 E-12 cm3/molecule-sec
      Half-Life =     0.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.263250 E-17 cm3/molecule-sec
      Half-Life =     4.353 Days (at 7E11 mol/cm3)
      Half-Life =    104.479 Hrs
   Fraction sorbed to airborne particulates (phi): 1.35E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.08
      Log Koc:  1.717 

 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 = 0.369 (BCF = 2.341)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.61  hours
    Half-Life from Model Lake :      196.7  hours   (8.194 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                3.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.05            10.1         1000       
   Water     40.7            360          1000       
   Soil      57.1            720          1000       
   Sediment  0.0918          3.24e+003    0          
     Persistence Time: 299 hr

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