ChemSpider 2D Image | MFCD00717992 | C18H17Cl2NO3

MFCD00717992

  • Molecular FormulaC18H17Cl2NO3
  • Average mass366.238 Da
  • Monoisotopic mass365.058563 Da
  • ChemSpider ID2123299

More details:






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

3-Quinolinecarboxylic acid, 4-(2,3-dichlorophenyl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, methyl ester [ACD/Index Name]
4-(2,3-Dichlorophényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl-4-(2,3-dichlorphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
MFCD00717992
4-(2,3-DICHLORO-PH)-2-ME-5-OXO-HEXAHYDRO-QUINOLINE-3-CARBOXYLIC ACID ME ESTER
4-(2,3-Dichloro-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid methyl ester
methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
methyl 4-(2,3-dichlorophenyl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate

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

AG-690/10384034 [DBID]
BAS 01039287 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 498.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±28.7 °C
Index of Refraction: 1.613
Molar Refractivity: 92.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 784.24
ACD/KOC (pH 5.5): 4106.23
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 784.26
ACD/KOC (pH 7.4): 4106.34
Polar Surface Area: 55 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 265.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-009  (Modified Grain method)
    Subcooled liquid VP: 2.34E-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):  18.23
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.689 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 :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.992E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5979
   Biowin2 (Non-Linear Model)     :   0.2871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0439  (months      )
   Biowin4 (Primary Survey Model) :   3.1701  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2046
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8981
 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):  3.12E-005 Pa (2.34E-007 mm Hg)
  Log Koa (Koawin est  ): 14.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0962 
       Octanol/air (Koa) model:  38.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2346 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 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): 0.831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8080
      Log Koc:  3.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.402 (BCF = 252.5)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.67E+008  hours   (2.779E+007 days)
    Half-Life from Model Lake : 7.276E+009  hours   (3.032E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.62e-005       0.875        1000       
   Water     8.46            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  2.73            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement