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ChemSpider 2D Image | 2-Ethylheptanenitrile | C9H17N

2-Ethylheptanenitrile

  • Molecular FormulaC9H17N
  • Average mass139.238 Da
  • Monoisotopic mass139.136093 Da
  • ChemSpider ID15433327

More details:

Date of deprecation: 11:53, May 7, 2024
Reason for deprecation: Deprecate record:

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

Density: 0.8±0.0 g/cm3
Boiling Point: 213.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 44.9±0.0 kJ/mol
Flash Point: 98.7±0.0 °C
Index of Refraction: 1.424
Molar Refractivity: 43.6±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.09
ACD/BCF (pH 5.5): 130.95
ACD/KOC (pH 5.5): 1140.34
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.95
ACD/KOC (pH 7.4): 1140.34
Polar Surface Area: 24 Å2
Polarizability: 17.3±0.0 10-24cm3
Surface Tension: 28.8±0.0 dyne/cm
Molar Volume: 170.9±0.0 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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.181  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.72
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.058E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -2.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0967
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5668
   Biowin6 (MITI Non-Linear Model):   0.6956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3233
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 5.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  4.49E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  3.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.4290 E-12 cm3/molecule-sec
      Half-Life =     1.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.277 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  300.6
      Log Koc:  2.478 

 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 = 1.778 (BCF = 60.03)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.000222 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.316  hours
    Half-Life from Model Lake :        146  hours   (6.085 days)

 Removal In Wastewater Treatment:
    Total removal:              16.62  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.53  percent
    Total to Air:                8.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.51            34.6         1000       
   Water     19.7            360          1000       
   Soil      76.3            720          1000       
   Sediment  0.5             3.24e+003    0          
     Persistence Time: 422 hr

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