ChemSpider 2D Image | 4-Amino-N-(1-naphthyl)benzamide | C17H14N2O

4-Amino-N-(1-naphthyl)benzamide

  • Molecular FormulaC17H14N2O
  • Average mass262.306 Da
  • Monoisotopic mass262.110626 Da
  • ChemSpider ID629363

More details:






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

4-Amino-N-(1-naphthyl)benzamid [German] [ACD/IUPAC Name]
4-Amino-N-(1-naphthyl)benzamide [ACD/IUPAC Name]
4-Amino-N-(1-naphtyl)benzamide [French] [ACD/IUPAC Name]
4-amino-N-(naphthalen-1-yl)benzamide
Benzamide, 4-amino-N-1-naphthalenyl- [ACD/Index Name]
(4-aminophenyl)-N-naphthylcarboxamide
[105772-64-3]
105772-64-3 [RN]
1218791-09-3 [RN]
4-amino-N-1-naphthylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0013533.P001 [DBID]
CBMicro_013442 [DBID]
MFCD00299044 [DBID]
ZINC00122887 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 416.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.9±24.0 °C
Index of Refraction: 1.744
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 94.58
ACD/KOC (pH 5.5): 903.21
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.66
ACD/KOC (pH 7.4): 903.94
Polar Surface Area: 55 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 204.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  60.02
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7102 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.823E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -11.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5991
   Biowin2 (Non-Linear Model)     :   0.5170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4303  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0593
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 14.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  130 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.6774 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.545 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6666
      Log Koc:  3.824 

 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 = 1.578 (BCF = 37.88)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+010  hours   (9.385E+008 days)
    Half-Life from Model Lake : 2.457E+011  hours   (1.024E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       9.35e-006       1.09         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.271           8.1e+003     0          
     Persistence Time: 1.77e+003 hr




                    

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