ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2-diphenylacetamide | C24H25NO3

N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC24H25NO3
  • Average mass375.460 Da
  • Monoisotopic mass375.183441 Da
  • ChemSpider ID254375

More details:

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

Benzeneacetamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
30488-64-3 [RN]
MFCD00358062 [MDL number]
MS-8201
N-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-2,2-DIPHENYLETHANAMIDE
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2,2-diphenyl-acetamide
N-[2-(3,4-DIMETHOXYPHENYL)ETHYL]-2,2-DIPHENYL-ACETAMIDE

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

BAS 00408126 [DBID]
NSC149616 [DBID]
TimTec1_006790 [DBID]
ZINC00826243 [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: 585.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±3.0 kJ/mol
    Flash Point: 307.7±30.1 °C
    Index of Refraction: 1.579
    Molar Refractivity: 110.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1254.48
    ACD/KOC (pH 5.5): 5747.50
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1254.48
    ACD/KOC (pH 7.4): 5747.50
    Polar Surface Area: 48 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 43.0±3.0 dyne/cm
    Molar Volume: 333.7±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  0.6351
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.063346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -11.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4083
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0933  (months      )
   Biowin4 (Primary Survey Model) :   3.5384  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2038
   Biowin6 (MITI Non-Linear Model):   0.0682
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5163
 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):  4E-007 Pa (3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5 
       Octanol/air (Koa) model:  3.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.9461 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5E+005
      Log Koc:  5.699 

 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 = 2.757 (BCF = 571.7)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+010  hours   (7.878E+008 days)
    Half-Life from Model Lake : 2.063E+011  hours   (8.595E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       0.000119        3.67         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

    Click to predict properties on the Chemicalize site


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