ChemSpider 2D Image | N-Benzyl-10-undecenamide | C18H27NO

N-Benzyl-10-undecenamide

  • Molecular FormulaC18H27NO
  • Average mass273.413 Da
  • Monoisotopic mass273.209259 Da
  • ChemSpider ID1481339

More details:

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

10-Undecenamide, N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-10-undecenamid [German] [ACD/IUPAC Name]
N-Benzyl-10-undecenamide [ACD/IUPAC Name]
N-Benzyl-10-undécénamide [French] [ACD/IUPAC Name]
N-benzylundec-10-enamide
76691-55-9 [RN]

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

ZINC02314000 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 450.2±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.9±3.0 kJ/mol
    Flash Point: 276.3±10.6 °C
    Index of Refraction: 1.505
    Molar Refractivity: 85.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1946.06
    ACD/KOC (pH 5.5): 7870.00
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1946.06
    ACD/KOC (pH 7.4): 7870.01
    Polar Surface Area: 29 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 288.3±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 2.54E-006 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):  0.5252
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.672E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9556
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4246
   Biowin6 (MITI Non-Linear Model):   0.3813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0107
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 11.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  0.0634 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.835 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0305 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 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): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.176E+004
      Log Koc:  4.913 

 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 = 2.377 (BCF = 238.4)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.122E+004  hours   (2134 days)
    Half-Life from Model Lake :  5.59E+005  hours   (2.329E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0584          3.94         1000       
   Water     7.89            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  34              8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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