ChemSpider 2D Image | (2E)-tridec-2-enenitrile | C13H23N

(2E)-tridec-2-enenitrile

  • Molecular FormulaC13H23N
  • Average mass193.328 Da
  • Monoisotopic mass193.183044 Da
  • ChemSpider ID5020973

  • Double-bond stereo - Double-bond stereo

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

(2E)-tridec-2-enenitrile
(2E)-2-Tridecenenitrile [ACD/IUPAC Name]
(2E)-2-Tridécènenitrile [French] [ACD/IUPAC Name]
(2E)-2-Tridecennitril [German] [ACD/IUPAC Name]
(E)-tridec-2-enenitrile
2-Tridecenenitrile [ACD/Index Name] [ACD/IUPAC Name]
2-Tridecenenitrile, (2E)- [ACD/Index Name]
MFCD00169852 [MDL number]
22629-49-8 [RN]
23203-47-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

L06IZ5U2LU [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 288.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.8±3.0 kJ/mol
    Flash Point: 128.7±11.2 °C
    Index of Refraction: 1.453
    Molar Refractivity: 62.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8766.01
    ACD/KOC (pH 5.5): 23112.54
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8766.01
    ACD/KOC (pH 7.4): 23112.54
    Polar Surface Area: 24 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 230.1±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.271
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8723 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 :   2.76E-003  atm-m3/mole
   Group Method:   3.62E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.843E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -0.948  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0709
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9879  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6662
   Biowin6 (MITI Non-Linear Model):   0.7540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5256
 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):  0.297 Pa (0.00223 mm Hg)
  Log Koa (Koawin est  ): 5.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-005 
       Octanol/air (Koa) model:  2.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000364 
       Mackay model           :  0.000807 
       Octanol/air (Koa) model:  1.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3803 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  22.5963 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    5.680 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): 0.000585 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3781
      Log Koc:  3.578 

 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 = 2.182 (BCF = 152.1)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.00362 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.644  hours
    Half-Life from Model Lake :      134.5  hours   (5.605 days)

 Removal In Wastewater Treatment:
    Total removal:              85.30  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    69.24  percent
    Total to Air:               15.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            11.9         1000       
   Water     12.7            360          1000       
   Soil      70.1            720          1000       
   Sediment  15.8            3.24e+003    0          
     Persistence Time: 487 hr

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