ChemSpider 2D Image | 3,7-Dimethyl-6-octenenitrile | C10H17N

3,7-Dimethyl-6-octenenitrile

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID2297857

More details:

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

3,7-Dimethyl-6-octenenitrile [ACD/IUPAC Name]
257-288-8 [EINECS]
3,7-Dimethyl-6-octene-1-nitrile
3,7-Diméthyl-6-octènenitrile [French] [ACD/IUPAC Name]
3,7-Dimethyl-6-octennitril [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-enenitrile
51566-62-2 [RN]
6-Octenenitrile, 3,7-dimethyl- [ACD/Index Name]
Citronellonitrile
Citronellyl nitrile
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 248.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 109.7±6.6 °C
Index of Refraction: 1.445
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 226.58
ACD/KOC (pH 5.5): 1688.40
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 226.58
ACD/KOC (pH 7.4): 1688.40
Polar Surface Area: 24 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 180.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0663  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.76
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  252.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-004  atm-m3/mole
   Group Method:   1.17E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.494E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -1.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9825
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5643  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.4179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4360
 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):  8.37 Pa (0.0628 mm Hg)
  Log Koa (Koawin est  ): 5.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-007 
       Octanol/air (Koa) model:  6.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-005 
       Mackay model           :  2.87E-005 
       Octanol/air (Koa) model:  5.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.4058 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 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): 2.08E-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 = 2.034 (BCF = 108.2)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.409  hours
    Half-Life from Model Lake :        184  hours   (7.665 days)

 Removal In Wastewater Treatment:
    Total removal:              18.71  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.67  percent
    Total to Air:                4.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0709          0.522        1000       
   Water     20.7            360          1000       
   Soil      78.2            720          1000       
   Sediment  1.02            3.24e+003    0          
     Persistence Time: 433 hr

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