ChemSpider 2D Image | 3-Butoxy-N-{4-[(3-methylbenzoyl)amino]phenyl}benzamide | C25H26N2O3

3-Butoxy-N-{4-[(3-methylbenzoyl)amino]phenyl}benzamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID1710069

More details:

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

3-Butoxy-N-{4-[(3-methylbenzoyl)amino]phenyl}benzamid [German] [ACD/IUPAC Name]
3-Butoxy-N-{4-[(3-methylbenzoyl)amino]phenyl}benzamide [ACD/IUPAC Name]
3-Butoxy-N-{4-[(3-méthylbenzoyl)amino]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-butoxy-N-[4-[(3-methylbenzoyl)amino]phenyl]- [ACD/Index Name]
3-butoxy-N-(4-{[(3-methylphenyl)carbonyl]amino}phenyl)benzamide
3-BUTOXY-N-[4-(3-METHYLBENZAMIDO)PHENYL]BENZAMIDE
461034-26-4 [RN]
N-[4-[(3-butoxybenzoyl)amino]phenyl]-3-methylbenzamide

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

ZINC02988992 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 470.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.1±27.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.59
    ACD/BCF (pH 5.5): 1816.37
    ACD/KOC (pH 5.5): 7490.93
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1816.36
    ACD/KOC (pH 7.4): 7490.89
    Polar Surface Area: 67 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 50.9±3.0 dyne/cm
    Molar Volume: 337.0±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) =  5.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-014  (Modified Grain method)
    Subcooled liquid VP: 6.36E-012 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):  0.05841
       log Kow used: 5.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00049308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.248E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.51  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2712
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3667  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9556  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2519
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9579
 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):  8.48E-010 Pa (6.36E-012 mm Hg)
  Log Koa (Koawin est  ): 17.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54E+003 
       Octanol/air (Koa) model:  2.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2190 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.449E+004
      Log Koc:  4.538 

 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 = 3.541 (BCF = 3478)
       log Kow used: 5.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+010  hours   (7.294E+008 days)
    Half-Life from Model Lake :  1.91E+011  hours   (7.957E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              88.41  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.66  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       0.0537          8.49         1000       
   Water     5.9             900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  38.4            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

    Click to predict properties on the Chemicalize site


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