ChemSpider 2D Image | nonenenitrile | C9H15N

nonenenitrile

  • Molecular FormulaC9H15N
  • Average mass137.222 Da
  • Monoisotopic mass137.120453 Da
  • ChemSpider ID4515508
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Nonenenitrile [ACD/IUPAC Name]
(2E)-2-Nonènenitrile [French] [ACD/IUPAC Name]
(2E)-2-Nonennitril [German] [ACD/IUPAC Name]
(Z)-Non-2-enenitrile
2-Nonenenitrile, (2E)- [ACD/Index Name]
nonenenitrile
(E)-non-2-enenitrile
29127-83-1 [RN]
40856-16-4 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      1169 (estimated with error: 83) NIST Spectra mainlib_46550
    • Retention Index (Normal Alkane):

      1194 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 29127831; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 213.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.0±3.0 kJ/mol
Flash Point: 82.6±11.2 °C
Index of Refraction: 1.445
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.92
ACD/KOC (pH 5.5): 2754.39
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.92
ACD/KOC (pH 7.4): 2754.39
Polar Surface Area: 24 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 164.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0747  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.71 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.89E-004  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.226E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -1.440  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0976
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1119  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8536  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6354
   Biowin6 (MITI Non-Linear Model):   0.7354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4217
 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):  9.41 Pa (0.0706 mm Hg)
  Log Koa (Koawin est  ): 4.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E-007 
       Octanol/air (Koa) model:  8.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  6.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.7281 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.9441 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.161 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.575 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.028438 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.056875 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    40.299 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.149 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.7
      Log Koc:  2.514 

 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 = 1.669 (BCF = 46.71)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.95  hours
    Half-Life from Model Lake :      119.5  hours   (4.979 days)

 Removal In Wastewater Treatment:
    Total removal:              31.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     5.38  percent
    Total to Air:               26.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.04            16.1         1000       
   Water     20.5            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.398           3.24e+003    0          
     Persistence Time: 339 hr




                    

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