ChemSpider 2D Image | N-(2-Naphthyl)-3,3-diphenylpropanamide | C25H21NO

N-(2-Naphthyl)-3,3-diphenylpropanamide

  • Molecular FormulaC25H21NO
  • Average mass351.440 Da
  • Monoisotopic mass351.162323 Da
  • ChemSpider ID1033073

More details:

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

Benzenepropanamide, N-2-naphthalenyl-β-phenyl- [ACD/Index Name]
N-(2-Naphthyl)-3,3-diphenylpropanamid [German] [ACD/IUPAC Name]
N-(2-Naphthyl)-3,3-diphenylpropanamide [ACD/IUPAC Name]
N-(2-Naphtyl)-3,3-diphénylpropanamide [French] [ACD/IUPAC Name]
424814-58-4 [RN]
AC1LNVDD
AGN-PC-0K2AIT
MFCD01359194
MolPort-001-504-021
N-(naphthalen-2-yl)-3,3-diphenylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/12266519 [DBID]
BIM-0036524.P001 [DBID]
CBMicro_036569 [DBID]
CDS1_004825 [DBID]
DivK1c_005865 [DBID]
ZINC01006297 [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: 596.0±39.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.8±3.0 kJ/mol
    Flash Point: 359.4±12.0 °C
    Index of Refraction: 1.675
    Molar Refractivity: 111.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.12
    ACD/LogD (pH 5.5): 5.90
    ACD/BCF (pH 5.5): 17825.78
    ACD/KOC (pH 5.5): 38413.73
    ACD/LogD (pH 7.4): 5.90
    ACD/BCF (pH 7.4): 17825.92
    ACD/KOC (pH 7.4): 38414.03
    Polar Surface Area: 29 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 297.7±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-012  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.1016
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.577E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1012
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0274
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9731
 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):  1.97E-007 Pa (1.48E-009 mm Hg)
  Log Koa (Koawin est  ): 15.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.2 
       Octanol/air (Koa) model:  449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2273 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.589E+006
      Log Koc:  6.880 

 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 = 3.607 (BCF = 4043)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.107E+008  hours   (8.778E+006 days)
    Half-Life from Model Lake : 2.298E+009  hours   (9.576E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0141          1.65         1000       
   Water     5.55            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  42              8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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