ChemSpider 2D Image | 6-Heptynenitrile | C7H9N

6-Heptynenitrile

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID9943209

More details:

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

15295-69-9 [RN]
6-Heptinnitril [German] [ACD/IUPAC Name]
6-Heptynenitrile [ACD/Index Name] [ACD/IUPAC Name]
6-Heptynenitrile [French] [ACD/Index Name] [ACD/IUPAC Name]
Hept-6-ynenitrile
[15295-69-9] [RN]
6-Cyano-1-hexyne
MFCD10000960

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 206.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.3±3.0 kJ/mol
    Flash Point: 78.2±15.1 °C
    Index of Refraction: 1.444
    Molar Refractivity: 32.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.03
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.91
    ACD/KOC (pH 5.5): 124.12
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.91
    ACD/KOC (pH 7.4): 124.12
    Polar Surface Area: 24 Å2
    Polarizability: 12.8±0.5 10-24cm3
    Surface Tension: 36.5±3.0 dyne/cm
    Molar Volume: 121.2±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.51  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2932
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2353.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-005  atm-m3/mole
   Group Method:   3.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.453E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -3.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8800  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6627
   Biowin6 (MITI Non-Linear Model):   0.7997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  62 Pa (0.465 mm Hg)
  Log Koa (Koawin est  ): 4.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-008 
       Octanol/air (Koa) model:  1.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-006 
       Mackay model           :  3.87E-006 
       Octanol/air (Koa) model:  1.07E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9180 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.941 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.05
      Log Koc:  1.982 

 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 = 0.485 (BCF = 3.052)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      157.3  hours   (6.553 days)
    Half-Life from Model Lake :       1802  hours   (75.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.45            25.8         1000       
   Water     37.3            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0906          3.24e+003    0          
     Persistence Time: 388 hr

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