ChemSpider 2D Image | N-(3-Chloro-4-methylphenyl)-2,6,8-trimethylquinolin-4-amine | C19H19ClN2

N-(3-Chloro-4-methylphenyl)-2,6,8-trimethylquinolin-4-amine

  • Molecular FormulaC19H19ClN2
  • Average mass310.821 Da
  • Monoisotopic mass310.123688 Da
  • ChemSpider ID1003534

More details:

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

4-quinolinamine, N-(3-chloro-4-methylphenyl)-2,6,8-trimethyl-
N-(3-Chloro-4-methylphenyl)-2,6,8-trimethylquinolin-4-amine

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

ZINC00949077 [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: 442.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±28.7 °C
Index of Refraction: 1.658
Molar Refractivity: 95.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.55
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 476.38
ACD/KOC (pH 5.5): 996.33
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 12493.30
ACD/KOC (pH 7.4): 26129.46
Polar Surface Area: 25 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 259.9±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) =  6.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-006 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):  0.04647
       log Kow used: 6.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.52292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.27  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.488
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4021
   Biowin2 (Non-Linear Model)     :   0.0466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8713  (months      )
   Biowin4 (Primary Survey Model) :   2.8514  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1489
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9037
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.488
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  75.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.9245 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.556 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.484E+005
      Log Koc:  5.395 

 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 = 4.131 (BCF = 1.353e+004)
       log Kow used: 6.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.975E+006  hours   (2.906E+005 days)
    Half-Life from Model Lake : 7.609E+007  hours   (3.17E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.24  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       0.000627        0.785        1000       
   Water     1.91            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  52.1            1.3e+004     0          
     Persistence Time: 5.47e+003 hr

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