1-[(4-Chlorophenyl)carbamoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (4-chlorophenyl)carbamate

Molecular FormulaC₂₆H₂₃Cl₂N₃O₃
Average mass496.385 Da
Monoisotopic mass495.111633 Da
ChemSpider ID1460579

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Names and Synonyms

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

(4-Chlorophényl)carbamate de 1-[(4-chlorophényl)carbamoyl]-2,2,4-triméthyl-1,2-dihydro-6-quinoléinyle [French] [ACD/IUPAC Name]

1-[(4-Chlorophenyl)carbamoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (4-chlorophenyl)carbamate [ACD/IUPAC Name]

1-[(4-chlorophenyl)carbamoyl]-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (4-chlorophenyl)carbamate

1-[(4-Chlorphenyl)carbamoyl]-2,2,4-trimethyl-1,2-dihydro-6-chinolinyl-(4-chlorphenyl)carbamat [German] [ACD/IUPAC Name]

Carbamic acid, N-(4-chlorophenyl)-, 1-[[(4-chlorophenyl)amino]carbonyl]-1,2-dihydro-2,2,4-trimethyl-6-quinolinyl ester [ACD/Index Name]

(4-Chloro-phenyl)-carbamic acid 1-(4-chloro-phenylcarbamoyl)-2,2,4-trimethyl-1,2-dihydro-quinolin-6-yl ester

[1-[(4-chlorophenyl)carbamoyl]-2,2,4-trimethylquinolin-6-yl] N-(4-chlorophenyl)carbamate

1-((4-chlorophenyl)carbamoyl)-2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (4-chlorophenyl)carbamate

1-{[(4-chlorophenyl)amino]carbonyl}-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (4-chlorophenyl)carbamate

371957-86-7 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	655.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	96.5±3.0 kJ/mol
Flash Point:	350.0±31.5 °C
Index of Refraction:	1.663
Molar Refractivity:	135.1±0.3 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	1

ACD/LogP:	7.43
ACD/LogD (pH 5.5):	6.33
ACD/BCF (pH 5.5):	38122.43
ACD/KOC (pH 5.5):	66184.88
ACD/LogD (pH 7.4):	6.32
ACD/BCF (pH 7.4):	37339.12
ACD/KOC (pH 7.4):	64824.97
Polar Surface Area:	71 Å²
Polarizability:	53.5±0.5 10^-24cm³
Surface Tension:	58.2±3.0 dyne/cm
Molar Volume:	364.5±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) =  7.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-014  (Modified Grain method)
    Subcooled liquid VP: 1.69E-011 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):  0.0005478
       log Kow used: 7.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6226e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.006E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.19  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0420
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4302  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8411  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6647
 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):  2.25E-009 Pa (1.69E-011 mm Hg)
  Log Koa (Koawin est  ): 20.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33E+003 
       Octanol/air (Koa) model:  6.75E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.8547 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.062 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.336E+005
      Log Koc:  5.368 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.337E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.663  minutes
  Kb Half-Life at pH 7:      26.635  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.551 (BCF = 3.557e+004)
       log Kow used: 7.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.453E+011  hours   (3.939E+010 days)
    Half-Life from Model Lake : 1.031E+013  hours   (4.297E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.91  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.000123        1.03         1000       
   Water     0.638           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.47e+004 hr

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1-[(4-Chlorophenyl)carbamoyl]-2,2,4-trimethyl-1,2-dihydro-6-quinolinyl (4-chlorophenyl)carbamate

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