ChemSpider 2D Image | 3-(Benzyloxy)-N-sec-butylbenzamide | C18H21NO2

3-(Benzyloxy)-N-sec-butylbenzamide

  • Molecular FormulaC18H21NO2
  • Average mass283.365 Da
  • Monoisotopic mass283.157227 Da
  • ChemSpider ID12588342

More details:

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

3-(Benzyloxy)-N-sec-butylbenzamid [German] [ACD/IUPAC Name]
3-(Benzyloxy)-N-sec-butylbenzamide [ACD/IUPAC Name]
3-(Benzyloxy)-N-sec-butylbenzamide [French] [ACD/IUPAC Name]
Benzamide, N-(1-methylpropyl)-3-(phenylmethoxy)- [ACD/Index Name]
3-(benzyloxy)-N-(butan-2-yl)benzamide
3-(benzyloxy)-N-(sec-butyl)benzamide
3-Benzyloxy-N-sec-butyl-benzamide
908551-06-4 [RN]
AGN-PC-01C4U0
AKOS000503460
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 444.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.2±3.0 kJ/mol
    Flash Point: 222.3±24.0 °C
    Index of Refraction: 1.555
    Molar Refractivity: 84.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 346.52
    ACD/KOC (pH 5.5): 2288.48
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 346.52
    ACD/KOC (pH 7.4): 2288.48
    Polar Surface Area: 38 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 40.3±3.0 dyne/cm
    Molar Volume: 264.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 7.95E-007 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):  2.718
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2536 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.922E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -8.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.044
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0828
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.1071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5008
 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):  0.000106 Pa (7.95E-007 mm Hg)
  Log Koa (Koawin est  ): 13.044
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0283 
       Octanol/air (Koa) model:  2.72 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.506 
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3733 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.6 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.181E+004
      Log Koc:  4.072 

 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 = 2.682 (BCF = 481.1)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.815E+007  hours   (7.563E+005 days)
    Half-Life from Model Lake :  1.98E+008  hours   (8.25E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.000882        7.06         1000       
   Water     10.3            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6               8.1e+003     0          
     Persistence Time: 1.95e+003 hr

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