ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-2,6-dimethyl-4-quinolinamine | C18H17ClN2

N-(3-Chloro-2-methylphenyl)-2,6-dimethyl-4-quinolinamine

  • Molecular FormulaC18H17ClN2
  • Average mass296.794 Da
  • Monoisotopic mass296.108032 Da
  • ChemSpider ID609066

More details:

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

4-Quinolinamine, N-(3-chloro-2-methylphenyl)-2,6-dimethyl- [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-2,6-dimethyl-4-chinolinamin [German] [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-2,6-diméthyl-4-quinoléinamine [French] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-2,6-dimethyl-4-quinolinamine [ACD/IUPAC Name]
N-(3-chloro-2-methylphenyl)-2,6-dimethylquinolin-4-amine
(3-Chloro-2-methyl-phenyl)-(2,6-dimethyl-quinolin-4-yl)-amine

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

EU-0045158 [DBID]
ZINC00077018 [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: 417.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.4±28.7 °C
Index of Refraction: 1.669
Molar Refractivity: 90.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 6.09
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 271.92
ACD/KOC (pH 5.5): 685.12
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 6748.44
ACD/KOC (pH 7.4): 17003.11
Polar Surface Area: 25 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 243.6±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.47E-008  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  0.1647
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.674 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]:  1.771E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.991
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3541
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9772  (months      )
   Biowin4 (Primary Survey Model) :   2.9402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1405
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6273
 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):  0.000319 Pa (2.39E-006 mm Hg)
  Log Koa (Koawin est  ): 13.991
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00941 
       Octanol/air (Koa) model:  24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.254 
       Mackay model           :  0.43 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 326.7885 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.566 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.342 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+005
      Log Koc:  5.186 

 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 = 3.710 (BCF = 5129)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.527E+006  hours   (3.136E+005 days)
    Half-Life from Model Lake : 8.212E+007  hours   (3.422E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       0.000528        0.786        1000       
   Water     3.23            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  41.9            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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