ChemSpider 2D Image | 1-(2-Chlorobenzyl)-3-cyclohexyl-1-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea | C25H28ClN3O2

1-(2-Chlorobenzyl)-3-cyclohexyl-1-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea

  • Molecular FormulaC25H28ClN3O2
  • Average mass437.962 Da
  • Monoisotopic mass437.187012 Da
  • ChemSpider ID1197579

More details:

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

1-(2-Chlorbenzyl)-3-cyclohexyl-1-[(6-methyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]harnstoff [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-cyclohexyl-1-[(6-méthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]urée [French] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-3-cyclohexyl-1-[(6-methyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]urea [ACD/IUPAC Name]
Urea, N-[(2-chlorophenyl)methyl]-N'-cyclohexyl-N-[(1,2-dihydro-6-methyl-2-oxo-3-quinolinyl)methyl]- [ACD/Index Name]
3-[(2-CHLOROPHENYL)METHYL]-1-CYCLOHEXYL-3-[(6-METHYL-2-OXO-1H-QUINOLIN-3-YL)METHYL]UREA

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

ASN 05115004 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 697.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.9±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 123.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4598.90
ACD/KOC (pH 5.5): 14565.32
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4598.32
ACD/KOC (pH 7.4): 14563.50
Polar Surface Area: 61 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 343.4±5.0 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) =  5.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-015  (Modified Grain method)
    Subcooled liquid VP: 3.24E-012 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):  0.0201
       log Kow used: 5.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.037589 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.282E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.79  (KowWin est)
  Log Kaw used:  -15.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6214
   Biowin2 (Non-Linear Model)     :   0.1237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8956  (months      )
   Biowin4 (Primary Survey Model) :   3.1874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2481
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7893
 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):  4.32E-010 Pa (3.24E-012 mm Hg)
  Log Koa (Koawin est  ): 21.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E+003 
       Octanol/air (Koa) model:  5.68E+008 
   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 = 110.1429 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 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    :  1.032E+005
      Log Koc:  5.014 

 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 = 3.759 (BCF = 5745)
       log Kow used: 5.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.876E+014  hours   (7.818E+012 days)
    Half-Life from Model Lake : 2.047E+015  hours   (8.529E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.01  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.25  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       1.03e-005       1.08         1000       
   Water     2.98            1.44e+003    1000       
   Soil      54.2            2.88e+003    1000       
   Sediment  42.8            1.3e+004     0          
     Persistence Time: 4.85e+003 hr

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