ChemSpider 2D Image | 3,7-Dimethyloctanenitrile | C10H19N

3,7-Dimethyloctanenitrile

  • Molecular FormulaC10H19N
  • Average mass153.265 Da
  • Monoisotopic mass153.151749 Da
  • ChemSpider ID148891

More details:






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

3,7-Dimethyloctanenitrile [ACD/IUPAC Name]
3,7-Diméthyloctanenitrile [French] [ACD/IUPAC Name]
3,7-Dimethyloctannitril [German] [ACD/IUPAC Name]
40188-41-8 [RN]
NC1Y1&3Y1&1 [WLN]
Octanenitrile, 3,7-dimethyl- [ACD/Index Name]
Octanenitrile,3,7-dimethyl-
3,7-Dimethyloctannitril

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

Density: 0.8±0.1 g/cm3
Boiling Point: 223.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 77.5±6.9 °C
Index of Refraction: 1.427
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 488.67
ACD/KOC (pH 5.5): 2926.85
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 488.67
ACD/KOC (pH 7.4): 2926.85
Polar Surface Area: 24 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 187.7±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.123  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.28
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-004  atm-m3/mole
   Group Method:   6.14E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.930E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -1.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9816
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4254
   Biowin6 (MITI Non-Linear Model):   0.4779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3696
 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):  15.3 Pa (0.115 mm Hg)
  Log Koa (Koawin est  ): 5.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-007 
       Octanol/air (Koa) model:  8.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-006 
       Mackay model           :  1.57E-005 
       Octanol/air (Koa) model:  7.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6318 E-12 cm3/molecule-sec
      Half-Life =     1.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.6
      Log Koc:  2.647 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000614 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.444  hours
    Half-Life from Model Lake :      130.5  hours   (5.436 days)

 Removal In Wastewater Treatment:
    Total removal:              32.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    14.92  percent
    Total to Air:               17.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.75            33.6         1000       
   Water     17.2            360          1000       
   Soil      78.1            720          1000       
   Sediment  1.02            3.24e+003    0          
     Persistence Time: 416 hr




                    

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