ChemSpider 2D Image | 7-Methyl-7-octenenitrile | C9H15N

7-Methyl-7-octenenitrile

  • Molecular FormulaC9H15N
  • Average mass137.222 Da
  • Monoisotopic mass137.120453 Da
  • ChemSpider ID8853648

More details:

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

485320-20-5 [RN]
7-Methyl-7-octenenitrile [ACD/IUPAC Name]
7-Méthyl-7-octènenitrile [French] [ACD/IUPAC Name]
7-Methyl-7-octennitril [German] [ACD/IUPAC Name]
7-Octenenitrile, 7-methyl- [ACD/Index Name]
7-METHYLOCT-7-ENE NITRILE
7-Methyloct-7-enenitrile
7-METHYLOCT-7-ENENITRILE|7-METHYLOCT-7-ENENITRILE
MFCD07698614 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 233.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 100.9±6.6 °C
Index of Refraction: 1.436
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.15
ACD/KOC (pH 5.5): 653.44
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.15
ACD/KOC (pH 7.4): 653.44
Polar Surface Area: 24 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 165.4±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  218.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.141  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  84.41
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-004  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.016E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9892
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8135  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.7354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7394
 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):  17.5 Pa (0.131 mm Hg)
  Log Koa (Koawin est  ): 5.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-007 
       Octanol/air (Koa) model:  4.99E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.2E-006 
       Mackay model           :  1.37E-005 
       Octanol/air (Koa) model:  3.99E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.8671 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 9.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.9
      Log Koc:  2.438 

 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 = 1.773 (BCF = 59.33)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  9.96E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      8.082  hours
    Half-Life from Model Lake :      186.4  hours   (7.766 days)

 Removal In Wastewater Treatment:
    Total removal:              12.27  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.59  percent
    Total to Air:                4.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.499           3.83         1000       
   Water     21.7            360          1000       
   Soil      77.3            720          1000       
   Sediment  0.54            3.24e+003    0          
     Persistence Time: 429 hr

Click to predict properties on the Chemicalize site


Advertisement