ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-2-hydroxy-2,2-diphenylacetamide | C20H26N2O2

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

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID87920

More details:






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

Benzeneacetamide, N-[2-(diethylamino)ethyl]-α-hydroxy-α-phenyl- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-2-hydroxy-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-2-hydroxy-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-2-hydroxy-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
1164-41-6 [RN]
1164-42-7 [RN]
4-10-00-01268 [Beilstein]
Benzeneacetamide, N-(2-(diethylamino)ethyl)-α-hydroxy-α-phenyl-
Benzilamide, N-(2-(diethylamino)ethyl)-
MFCD01658211
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS142165 [DBID]
AIDS-142165 [DBID]
BAS 02974947 [DBID]
BRN 2703825 [DBID]
NSC 121436 [DBID]
NSC121436 [DBID]
NSC231443 [DBID]
NSC659163 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 534.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.11
ACD/BCF (pH 7.4): 1.53
ACD/KOC (pH 7.4): 14.71
Polar Surface Area: 53 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 295.9±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-012  (Modified Grain method)
    Subcooled liquid VP: 2.91E-010 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):  238
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6258.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.757E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -11.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.1505  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1311
   Biowin6 (MITI Non-Linear Model):   0.0295
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7140
 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):  3.88E-008 Pa (2.91E-010 mm Hg)
  Log Koa (Koawin est  ): 13.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  77.3 
       Octanol/air (Koa) model:  13.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3327 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.133 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    :  9474
      Log Koc:  3.977 

 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 = 0.704 (BCF = 5.054)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.648E+010  hours   (1.52E+009 days)
    Half-Life from Model Lake : 3.979E+011  hours   (1.658E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000953        2.27         1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.6            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.72e+003 hr




                    

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