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ChemSpider 2D Image | N-(3,4-Dichlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinecarboxamide | C19H20Cl2N2O

N-(3,4-Dichlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinecarboxamide

  • Molecular FormulaC19H20Cl2N2O
  • Average mass363.281 Da
  • Monoisotopic mass362.095276 Da
  • ChemSpider ID2731915

More details:






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

1(2H)-Quinolinecarboxamide, N-(3,4-dichlorophenyl)-3,4-dihydro-2,2,4-trimethyl- [ACD/Index Name]
N-(3,4-Dichlorophényl)-2,2,4-triméthyl-3,4-dihydro-1(2H)-quinoléinecarboxamide [French] [ACD/IUPAC Name]
N-(3,4-Dichlorophenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-quinolinecarboxamide [ACD/IUPAC Name]
N-(3,4-dichlorophenyl)-2,2,4-trimethyl-3,4-dihydroquinoline-1(2H)-carboxamide
N-(3,4-Dichlorphenyl)-2,2,4-trimethyl-3,4-dihydro-1(2H)-chinolincarboxamid [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid (3,4-dichloro-phenyl)-amide
351423-64-8 [RN]
N-(3,4-dichlorophenyl)(2,2,4-trimethyl(1,2,3,4-tetrahydroquinolyl))carboxamide
N-(3,4-dichlorophenyl)-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide

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

A2337/0098635 [DBID]
ChemDiv1_023106 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 493.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.4±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17266.62
ACD/KOC (pH 5.5): 37542.07
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16623.56
ACD/KOC (pH 7.4): 36143.89
Polar Surface Area: 32 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 288.2±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  0.02149
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -7.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0805
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6962  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7709  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2200
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4108
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 13.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  6.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0043 E-12 cm3/molecule-sec
      Half-Life =     0.382 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.374E+004
      Log Koc:  4.804 

 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 = 4.150 (BCF = 1.413e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.904E+005  hours   (2.46E+004 days)
    Half-Life from Model Lake : 6.441E+006  hours   (2.684E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.0126          9.17         1000       
   Water     1.01            4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.1            3.89e+004    0          
     Persistence Time: 1.21e+004 hr




                    

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