ChemSpider 2D Image | N-(2-Naphthyl)-4-biphenylamine | C22H17N

N-(2-Naphthyl)-4-biphenylamine

  • Molecular FormulaC22H17N
  • Average mass295.377 Da
  • Monoisotopic mass295.136108 Da
  • ChemSpider ID206794

More details:

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

2-Naphthalenamine, N-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
6336-92-1 [RN]
N-(2-Naphthyl)-4-biphenylamin [German] [ACD/IUPAC Name]
N-(2-Naphthyl)-4-biphenylamine [ACD/IUPAC Name]
n-(2-naphthyl)biphenyl-4-amine
N-(2-Naphtyl)-4-biphénylamine [French] [ACD/IUPAC Name]
N-(naphthalen-2-yl)-[1,1'-biphenyl]-4-amine
95%
biphenyl-4-yl(2-naphthyl)amine
Biphenyl-4-yl-naphthalen-2-yl-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC39905 [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: 493.0±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 274.5±18.3 °C
    Index of Refraction: 1.696
    Molar Refractivity: 98.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13571.10
    ACD/KOC (pH 5.5): 31601.81
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13571.33
    ACD/KOC (pH 7.4): 31602.33
    Polar Surface Area: 12 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 254.9±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-007 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):  0.06229
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.87E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.368E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -6.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5013
   Biowin2 (Non-Linear Model)     :   0.2152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1928
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7504
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 308.0858 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.997 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.916E+005
      Log Koc:  5.898 

 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 = 4.098 (BCF = 1.253e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  7.87E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.279E+005  hours   (5328 days)
    Half-Life from Model Lake : 1.395E+006  hours   (5.813E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0131          0.833        1000       
   Water     3.21            900          1000       
   Soil      34.2            1.8e+003     1000       
   Sediment  62.6            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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