ChemSpider 2D Image | N-(2-Butoxyphenyl)-2,2-diphenylacetamide | C24H25NO2

N-(2-Butoxyphenyl)-2,2-diphenylacetamide

  • Molecular FormulaC24H25NO2
  • Average mass359.461 Da
  • Monoisotopic mass359.188538 Da
  • ChemSpider ID1422687

More details:

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

Benzeneacetamide, N-(2-butoxyphenyl)-α-phenyl- [ACD/Index Name]
N-(2-Butoxyphenyl)-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-(2-Butoxyphenyl)-2,2-diphenylacetamide [ACD/IUPAC Name]
N-(2-Butoxyphényl)-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
328029-43-2 [RN]
benzeneacetamide, N-(2-butoxyphenyl)-a-phenyl-
MFCD00353463

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

A0626/0029052 [DBID]
BIM-0037608.P001 [DBID]
CBMicro_037541 [DBID]
ZINC02190100 [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: 537.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.7±28.7 °C
    Index of Refraction: 1.602
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 5.50
    ACD/BCF (pH 5.5): 8960.40
    ACD/KOC (pH 5.5): 23477.52
    ACD/LogD (pH 7.4): 5.50
    ACD/BCF (pH 7.4): 8961.35
    ACD/KOC (pH 7.4): 23480.02
    Polar Surface Area: 38 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 320.6±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-011  (Modified Grain method)
    Subcooled liquid VP: 6.1E-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):  0.1245
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051566 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -9.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3378
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5600  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8220  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.0839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8541
 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):  8.13E-007 Pa (6.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69 
       Octanol/air (Koa) model:  290 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3008 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.882E+005
      Log Koc:  5.460 

 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 = 3.483 (BCF = 3042)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.993E+008  hours   (8.304E+006 days)
    Half-Life from Model Lake : 2.174E+009  hours   (9.059E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00588         7.48         1000       
   Water     5.9             900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  32.9            8.1e+003     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement