ChemSpider 2D Image | 9-Decenenitrile | C10H17N

9-Decenenitrile

  • Molecular FormulaC10H17N
  • Average mass151.249 Da
  • Monoisotopic mass151.136093 Da
  • ChemSpider ID13975304

More details:

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

61549-49-3 [RN]
9-Decenenitrile [ACD/Index Name] [ACD/IUPAC Name]
9-Décènenitrile [French] [ACD/IUPAC Name]
9-Decennitril [German] [ACD/IUPAC Name]
DEC-9-ENE NITRILE
Dec-9-enenitrile
Ethyl 5-hydroxy-6-iodonicotinate [ACD/IUPAC Name]
MFCD09801068 [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: 252.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.0±3.0 kJ/mol
Flash Point: 112.1±6.6 °C
Index of Refraction: 1.440
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 211.22
ACD/KOC (pH 5.5): 1605.64
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 211.22
ACD/KOC (pH 7.4): 1605.64
Polar Surface Area: 24 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 182.1±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0415  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  31.27
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-004  atm-m3/mole
   Group Method:   1.34E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.641E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -2.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.696
      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)    :   0.6983
   Biowin6 (MITI Non-Linear Model):   0.8153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7974
 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):  5.32 Pa (0.0399 mm Hg)
  Log Koa (Koawin est  ): 5.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-007 
       Octanol/air (Koa) model:  1.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-005 
       Mackay model           :  4.51E-005 
       Octanol/air (Koa) model:  9.75E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4571 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.836 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): 3.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  602.6
      Log Koc:  2.780 

 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 = 2.108 (BCF = 128.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.000134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.628  hours
    Half-Life from Model Lake :      175.4  hours   (7.31 days)

 Removal In Wastewater Treatment:
    Total removal:              21.72  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.24  percent
    Total to Air:                5.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.728           5.75         1000       
   Water     20.2            360          1000       
   Soil      77.9            720          1000       
   Sediment  1.22            3.24e+003    0          
     Persistence Time: 436 hr

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