ChemSpider 2D Image | N-{2-[tert-Butyl(methyl)amino]ethyl}-2-hydroxy-N-methyl-2,2-diphenylacetamide | C22H30N2O2

N-{2-[tert-Butyl(methyl)amino]ethyl}-2-hydroxy-N-methyl-2,2-diphenylacetamide

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID1460704

More details:

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

2-Hydroxy-N-methyl-N-{2-[methyl(2-methyl-2-propanyl)amino]ethyl}-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-methyl-N-{2-[methyl(2-methyl-2-propanyl)amino]ethyl}-2,2-diphenylacetamide [ACD/IUPAC Name]
2-Hydroxy-N-méthyl-N-{2-[méthyl(2-méthyl-2-propanyl)amino]éthyl}-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
Benzeneacetamide, N-[2-[(1,1-dimethylethyl)methylamino]ethyl]-α-hydroxy-N-methyl-α-phenyl- [ACD/Index Name]
N-[2-(tert-Butyl-methyl-amino)-ethyl]-2-hydroxy-N-methyl-2,2-diphenyl-acetamide
N-{2-[tert-Butyl(methyl)amino]ethyl}-2-hydroxy-N-methyl-2,2-diphenylacetamide
371958-99-5 [RN]
N-[2-[TERT-BUTYL(METHYL)AMINO]ETHYL]-2-HYDROXY-N-METHYL-2,2-DIPHENYLACETAMIDE

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

BAS 03200254 [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: 503.4±50.0 °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: 258.3±30.1 °C
    Index of Refraction: 1.560
    Molar Refractivity: 105.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.84
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 5.65
    ACD/KOC (pH 7.4): 42.48
    Polar Surface Area: 44 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 327.4±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  50.49
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1562.4 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 :   8.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.557E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -11.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4720
   Biowin2 (Non-Linear Model)     :   0.1970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7265  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0176
   Biowin6 (MITI Non-Linear Model):   0.0090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3389
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  18.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4500 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.389E+004
      Log Koc:  4.143 

 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 = 1.159 (BCF = 14.42)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  8.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.306E+010  hours   (5.442E+008 days)
    Half-Life from Model Lake : 1.425E+011  hours   (5.937E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.86  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.76  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       0.000137        2.39         1000       
   Water     13.8            4.32e+003    1000       
   Soil      86.1            8.64e+003    1000       
   Sediment  0.105           3.89e+004    0          
     Persistence Time: 4.35e+003 hr

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