ChemSpider 2D Image | 2-Hexynenitrile | C6H7N

2-Hexynenitrile

  • Molecular FormulaC6H7N
  • Average mass93.127 Da
  • Monoisotopic mass93.057846 Da
  • ChemSpider ID289775

More details:






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

2-Hexinnitril [German] [ACD/IUPAC Name]
2-Hexynenitrile [ACD/Index Name] [ACD/IUPAC Name]
2-Hexynenitrile [French] [ACD/IUPAC Name]
41727-22-4 [RN]

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

NSC301429 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 127.1±23.0 °C at 760 mmHg
Vapour Pressure: 11.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 24.5±16.5 °C
Index of Refraction: 1.445
Molar Refractivity: 27.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 18.36
ACD/KOC (pH 5.5): 279.46
ACD/LogD (pH 7.4): 1.97
ACD/BCF (pH 7.4): 18.36
ACD/KOC (pH 7.4): 279.46
Polar Surface Area: 24 Å2
Polarizability: 11.0±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 104.3±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.958  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7581
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11574 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0102
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9110  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6482  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6060
   Biowin6 (MITI Non-Linear Model):   0.7210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  116 Pa (0.871 mm Hg)
  Log Koa (Koawin est  ): 4.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-008 
       Octanol/air (Koa) model:  2.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.33E-007 
       Mackay model           :  2.07E-006 
       Octanol/air (Koa) model:  2.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7849 E-12 cm3/molecule-sec
      Half-Life =     1.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.917 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000150 E-17 cm3/molecule-sec
      Half-Life =  7639.991 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.5E-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 = 0.150 (BCF = 1.412)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.74  hours
    Half-Life from Model Lake :      307.2  hours   (12.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.64            37.8         1000       
   Water     42.5            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.087           3.24e+003    0          
     Persistence Time: 326 hr




                    

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