ChemSpider 2D Image | 4-Butoxy-N-(1-naphthylmethyl)benzamide | C22H23NO2

4-Butoxy-N-(1-naphthylmethyl)benzamide

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID1661837

More details:

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

4-Butoxy-N-(1-naphthylmethyl)benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-(1-naphthylmethyl)benzamide [ACD/IUPAC Name]
4-Butoxy-N-(1-naphtylméthyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-(1-naphthalenylmethyl)- [ACD/Index Name]
(4-butoxyphenyl)-N-(naphthylmethyl)carboxamide
4-butoxy-N-(naphthalen-1-ylmethyl)benzamide
4-butoxy-N-[(naphthalen-1-yl)methyl]benzamide
MFCD00373008

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

A0503/0023349 [DBID]
BIM-0037451.P001 [DBID]
CBMicro_037693 [DBID]
ZINC02869974 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 551.2±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.1±28.2 °C
    Index of Refraction: 1.606
    Molar Refractivity: 102.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.94
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3384.60
    ACD/KOC (pH 5.5): 11695.41
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3384.60
    ACD/KOC (pH 7.4): 11695.41
    Polar Surface Area: 38 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 298.1±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-011  (Modified Grain method)
    Subcooled liquid VP: 8.81E-009 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):  0.1184
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.572E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -9.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0393
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6483  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9183  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2254
   Biowin6 (MITI Non-Linear Model):   0.0842
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9302
 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):  1.17E-006 Pa (8.81E-009 mm Hg)
  Log Koa (Koawin est  ): 15.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55 
       Octanol/air (Koa) model:  494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.9498 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.524E+005
      Log Koc:  5.183 

 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 = 3.644 (BCF = 4409)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.017E+008  hours   (8.405E+006 days)
    Half-Life from Model Lake : 2.201E+009  hours   (9.169E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00342         2.7          1000       
   Water     4.81            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  39.9            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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