ChemSpider 2D Image | N-Phenyl-4-quinolinamine | C15H12N2

N-Phenyl-4-quinolinamine

  • Molecular FormulaC15H12N2
  • Average mass220.269 Da
  • Monoisotopic mass220.100052 Da
  • ChemSpider ID4298826

More details:

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

30696-07-2 [RN]
4-Quinolinamine, N-phenyl- [ACD/Index Name]
N-Phenyl-4-chinolinamin [German] [ACD/IUPAC Name]
N-Phényl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-Phenyl-4-quinolinamine [ACD/IUPAC Name]
N-Phenylquinolin-4-amine
(phenyl)(quinolin-4-yl)amine
4-ANILINOQUINOLINE
MFCD00958207 [MDL number]
Phenyl-quinolin-4-yl-amine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.2±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 183.8±20.9 °C
Index of Refraction: 1.712
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.19
ACD/BCF (pH 5.5): 122.87
ACD/KOC (pH 5.5): 825.31
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.73
ACD/KOC (pH 7.4): 2147.66
Polar Surface Area: 25 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 182.8±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-006  (Modified Grain method)
    Subcooled liquid VP: 4.74E-005 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):  39.52
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  230.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.234E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5370
   Biowin2 (Non-Linear Model)     :   0.4435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0105
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2733
 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):  0.00632 Pa (4.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  0.123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0169 
       Mackay model           :  0.0366 
       Octanol/air (Koa) model:  0.908 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0267 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.139E+004
      Log Koc:  4.330 

 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 = 1.949 (BCF = 89.02)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.485E+006  hours   (2.702E+005 days)
    Half-Life from Model Lake : 7.074E+007  hours   (2.948E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.000986        0.741        1000       
   Water     11.9            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.748           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement