ChemSpider 2D Image | sec-Butyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C27H27Cl2NO3

sec-Butyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC27H27Cl2NO3
  • Average mass484.414 Da
  • Monoisotopic mass483.136810 Da
  • ChemSpider ID2140257

More details:

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

3-Quinolinecarboxylic acid, 4-(3,4-dichlorophenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-7-phenyl-, 1-methylpropyl ester [ACD/Index Name]
4-(3,4-Dichlorophényl)-2-méthyl-5-oxo-7-phényl-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de sec-butyle [French] [ACD/IUPAC Name]
sec-Butyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
sec-Butyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
sec-Butyl-4-(3,4-dichlorphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
355115-06-9 [RN]
butan-2-yl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
butan-2-yl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
methylpropyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahyd roquinoline-3-carboxylate
methylpropyl 4-(3,4-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-1,4,6,7,8-pentahydroquinoline-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 131.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.78
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33767.70
ACD/KOC (pH 5.5): 60685.29
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33768.22
ACD/KOC (pH 7.4): 60686.22
Polar Surface Area: 55 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 373.7±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-012  (Modified Grain method)
    Subcooled liquid VP: 4.04E-010 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):  0.008525
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0053386 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7244
   Biowin2 (Non-Linear Model)     :   0.4473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9360  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1363
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3378
 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):  5.39E-008 Pa (4.04E-010 mm Hg)
  Log Koa (Koawin est  ): 17.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  55.7 
       Octanol/air (Koa) model:  2.17E+005 
   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 = 169.7700 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.756 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 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    :  1.647E+006
      Log Koc:  6.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.013E-003  L/mol-sec
  Kb Half-Life at pH 8:      21.672  years  
  Kb Half-Life at pH 7:     216.716  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.724 (BCF = 5.291e+004)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.052E+009  hours   (1.688E+008 days)
    Half-Life from Model Lake : 4.421E+010  hours   (1.842E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000823        0.834        1000       
   Water     0.69            4.32e+003    1000       
   Soil      50.5            8.64e+003    1000       
   Sediment  48.8            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

Click to predict properties on the Chemicalize site


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