ChemSpider 2D Image | 4,8-Dimethylnon-7-enenitrile | C11H19N

4,8-Dimethylnon-7-enenitrile

  • Molecular FormulaC11H19N
  • Average mass165.275 Da
  • Monoisotopic mass165.151749 Da
  • ChemSpider ID36609

More details:

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

4,8-Dimethyl-7-nonenenitrile
4,8-Diméthyl-7-nonènenitrile [French] [ACD/IUPAC Name]
4,8-Dimethyl-7-nonennitril [German] [ACD/IUPAC Name]
4,8-Dimethylnon-7-enenitrile [ACD/IUPAC Name]
52671-32-6 [RN]
5849102 [Beilstein]
7-Nonenenitrile, 4,8-dimethyl- [ACD/Index Name]
NC2Y1&3UY1&1 [WLN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 266.4±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 120.5±6.6 °C
Index of Refraction: 1.448
Molar Refractivity: 52.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 409.21
ACD/KOC (pH 5.5): 2577.74
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 409.21
ACD/KOC (pH 7.4): 2577.74
Polar Surface Area: 24 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 197.3±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0257  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.42
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.06E-004  atm-m3/mole
   Group Method:   1.65E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.500E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -1.780  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4465
   Biowin6 (MITI Non-Linear Model):   0.4239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4620
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.36 Pa (0.0252 mm Hg)
  Log Koa (Koawin est  ): 5.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E-007 
       Octanol/air (Koa) model:  1.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.22E-005 
       Mackay model           :  7.14E-005 
       Octanol/air (Koa) model:  1.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1923 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  818.1
      Log Koc:  2.913 

 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 = 2.412 (BCF = 258.5)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      5.874  hours
    Half-Life from Model Lake :      171.9  hours   (7.161 days)

 Removal In Wastewater Treatment:
    Total removal:              36.13  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.71  percent
    Total to Air:                5.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.071           0.519        1000       
   Water     19.2            360          1000       
   Soil      78              720          1000       
   Sediment  2.67            3.24e+003    0          
     Persistence Time: 440 hr

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