ChemSpider 2D Image | MFCD00034112 | C22H21NO

MFCD00034112

  • Molecular FormulaC22H21NO
  • Average mass315.408 Da
  • Monoisotopic mass315.162323 Da
  • ChemSpider ID1414601

More details:

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

18109-40-5 [RN]
2,2-DIPHENYL-2',6'-ACETOXYLIDIDE
Benzeneacetamide, N-(2,6-dimethylphenyl)-α-phenyl- [ACD/Index Name]
MFCD00034112
N-(2,6-Dimethylphenyl)-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-(2,6-Dimethylphenyl)-2,2-diphenylacetamide [ACD/IUPAC Name]
N-(2,6-Diméthylphényl)-2,2-diphénylacétamide [French] [ACD/IUPAC Name]
N-(2,6-Dimethyl-phenyl)-2,2-diphenyl-acetamide

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

ZINC02166312 [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: 491.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 301.0±10.6 °C
    Index of Refraction: 1.627
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 5.06
    ACD/BCF (pH 5.5): 4110.14
    ACD/KOC (pH 5.5): 13439.06
    ACD/LogD (pH 7.4): 5.06
    ACD/BCF (pH 7.4): 4110.91
    ACD/KOC (pH 7.4): 13441.58
    Polar Surface Area: 29 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 279.6±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-010  (Modified Grain method)
    Subcooled liquid VP: 4.78E-008 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):  1.7
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.333E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -8.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2277
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2674  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3609
 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):  6.37E-006 Pa (4.78E-008 mm Hg)
  Log Koa (Koawin est  ): 13.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.471 
       Octanol/air (Koa) model:  3.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6375 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.331 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.728E+005
      Log Koc:  5.238 

 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 = 2.698 (BCF = 498.5)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.122E+007  hours   (8.842E+005 days)
    Half-Life from Model Lake : 2.315E+008  hours   (9.646E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00863         8.66         1000       
   Water     10.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  6.34            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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