ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-2,2-diphenylacetamide | C20H26N2O

N-[2-(Diethylamino)ethyl]-2,2-diphenylacetamide

  • Molecular FormulaC20H26N2O
  • Average mass310.433 Da
  • Monoisotopic mass310.204498 Da
  • ChemSpider ID16529

More details:

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

2618-52-2 [RN]
Benzeneacetamide, N-[2-(diethylamino)ethyl]-α-phenyl- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
4-09-00-02504 [Beilstein]
Acetamide, N-(2-(diethylamino)ethyl)-2,2-diphenyl-
Benzeneacetamide, N-(2-(diethylamino)ethyl)-α-phenyl-
BENZENEACETAMIDE,N-[2-(DIETHYLAMINO)ETHYL]-A-PHENYL-
N-(2-(Diethylamino)ethyl)-2,2-diphenylacetamide
More...

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

BRN 2470654 [DBID]
NSC16340 [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: 489.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.8±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.67
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 3.68
ACD/KOC (pH 7.4): 27.49
Polar Surface Area: 32 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 298.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  15.42
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.329 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -11.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9155
   Biowin2 (Non-Linear Model)     :   0.9625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1733  (months      )
   Biowin4 (Primary Survey Model) :   3.2585  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1013
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4611
 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):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 14.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.3080 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.001E+005
      Log Koc:  5.301 

 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 = 1.860 (BCF = 72.52)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.546E+009  hours   (2.311E+008 days)
    Half-Life from Model Lake :  6.05E+010  hours   (2.521E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       5.58e-006       2.23         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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