ChemSpider 2D Image | 4-Butoxy-N-(4-isopropylbenzyl)benzamide | C21H27NO2

4-Butoxy-N-(4-isopropylbenzyl)benzamide

  • Molecular FormulaC21H27NO2
  • Average mass325.445 Da
  • Monoisotopic mass325.204193 Da
  • ChemSpider ID1723853

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

4-Butoxy-N-(4-isopropylbenzyl)benzamid [German] [ACD/IUPAC Name]
4-Butoxy-N-(4-isopropylbenzyl)benzamide [ACD/IUPAC Name]
4-Butoxy-N-(4-isopropylbenzyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-butoxy-N-[[4-(1-methylethyl)phenyl]methyl]- [ACD/Index Name]
(4-butoxyphenyl)-N-{[4-(methylethyl)phenyl]methyl}carboxamide
297137-72-5 [RN]
4-BUTOXY-N-[(4-ISOPROPYLPHENYL)METHYL]BENZAMIDE
4-butoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
4-butoxy-N-[4-(propan-2-yl)benzyl]benzamide
4-butoxy-N-{[4-(propan-2-yl)phenyl]methyl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03132037 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 496.9±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.5±3.0 kJ/mol
    Flash Point: 254.3±26.8 °C
    Index of Refraction: 1.544
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.05
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3206.28
    ACD/KOC (pH 5.5): 11250.98
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3206.28
    ACD/KOC (pH 7.4): 11250.98
    Polar Surface Area: 38 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 314.1±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.07617
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.065106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.320E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -8.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0978
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2155
   Biowin6 (MITI Non-Linear Model):   0.0984
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8844
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3820 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.64E+004
      Log Koc:  4.822 

 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 = 3.860 (BCF = 7243)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.964E+006  hours   (4.152E+005 days)
    Half-Life from Model Lake : 1.087E+008  hours   (4.529E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.00491         5.2          1000       
   Water     3.59            900          1000       
   Soil      49.4            1.8e+003     1000       
   Sediment  47              8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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