ChemSpider 2D Image | 2,2-Diphenyl-N-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide | C24H23NO

2,2-Diphenyl-N-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide

  • Molecular FormulaC24H23NO
  • Average mass341.445 Da
  • Monoisotopic mass341.177979 Da
  • ChemSpider ID4463219

More details:

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

2,2-Diphényl-N-(5,6,7,8-tétrahydro-2-naphtalényl)acétamide [French] [ACD/IUPAC Name]
2,2-Diphenyl-N-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide [ACD/IUPAC Name]
2,2-Diphenyl-N-(5,6,7,8-tetrahydro-2-naphthalinyl)acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, α-phenyl-N-(5,6,7,8-tetrahydro-2-naphthalenyl)- [ACD/Index Name]
2,2-diphenyl-N-(2-5,6,7,8-tetrahydronaphthyl)acetamide
2,2-diphenyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
MFCD07022033

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

A3996/0170321 [DBID]
ZINC04761536 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 558.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 339.2±15.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 106.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.78
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6365.88
    ACD/KOC (pH 5.5): 18381.78
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6366.17
    ACD/KOC (pH 7.4): 18382.61
    Polar Surface Area: 29 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 293.9±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-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):  0.09828
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.165E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -7.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1060
   Biowin2 (Non-Linear Model)     :   0.9935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3596  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5018  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0317
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  6.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.1706 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.701 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+006
      Log Koc:  6.282 

 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 = 3.674 (BCF = 4720)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.534E+006  hours   (1.056E+005 days)
    Half-Life from Model Lake : 2.764E+007  hours   (1.152E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       0.0194          0.988        1000       
   Water     5.72            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  50.9            8.1e+003     0          
     Persistence Time: 2.17e+003 hr

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