ChemSpider 2D Image | 2-{[(2-sec-Butylphenoxy)acetyl]amino}-N-phenylbenzamide | C25H26N2O3

2-{[(2-sec-Butylphenoxy)acetyl]amino}-N-phenylbenzamide

  • Molecular FormulaC25H26N2O3
  • Average mass402.486 Da
  • Monoisotopic mass402.194336 Da
  • ChemSpider ID2222479

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

2-{[(2-sec-Butylphenoxy)acetyl]amino}-N-phenylbenzamid [German] [ACD/IUPAC Name]
2-{[(2-sec-Butylphenoxy)acetyl]amino}-N-phenylbenzamide [ACD/IUPAC Name]
2-{[2-(2-sec-Butylphénoxy)acétyl]amino}-N-phénylbenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[[2-[2-(1-methylpropyl)phenoxy]acetyl]amino]-N-phenyl- [ACD/Index Name]
2-({[2-(butan-2-yl)phenoxy]acetyl}amino)-N-phenylbenzamide
2-({2-[2-(sec-butyl)phenoxy]acetyl}amino)-N-phenylbenzamide
2-[[2-(2-butan-2-ylphenoxy)acetyl]amino]-N-phenylbenzamide
2-[2-(2-sec-Butyl-phenoxy)-acetylamino]-N-phenyl-benzamide
2-[2-(methylpropyl)phenoxy]-N-[2-(N-phenylcarbamoyl)phenyl]acetamide
650572-75-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41868735 [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: 560.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.7±28.7 °C
    Index of Refraction: 1.633
    Molar Refractivity: 120.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.12
    ACD/BCF (pH 5.5): 4612.23
    ACD/KOC (pH 5.5): 14595.56
    ACD/LogD (pH 7.4): 5.12
    ACD/BCF (pH 7.4): 4612.21
    ACD/KOC (pH 7.4): 14595.48
    Polar Surface Area: 67 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 336.4±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) =  6.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-014  (Modified Grain method)
    Subcooled liquid VP: 9.73E-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):  0.01008
       log Kow used: 6.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.984E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (KowWin est)
  Log Kaw used:  -11.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2909
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0903  (months      )
   Biowin4 (Primary Survey Model) :   3.6914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1599
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3326
 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):  1.3E-009 Pa (9.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E+003 
       Octanol/air (Koa) model:  8.61E+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 =  57.7553 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.222 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    :  8.797E+004
      Log Koc:  4.944 

 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 = 4.229 (BCF = 1.696e+004)
       log Kow used: 6.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.712E+009  hours   (2.797E+008 days)
    Half-Life from Model Lake : 7.322E+010  hours   (3.051E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.0251          4.44         1000       
   Water     1.91            1.44e+003    1000       
   Soil      38.9            2.88e+003    1000       
   Sediment  59.2            1.3e+004     0          
     Persistence Time: 4.83e+003 hr

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