ChemSpider 2D Image | Methyl 6-{[2-chloro-5-(methylsulfanyl)benzoyl]amino}-3,4-dihydro-1(2H)-quinolinecarboxylate | C19H19ClN2O3S

Methyl 6-{[2-chloro-5-(methylsulfanyl)benzoyl]amino}-3,4-dihydro-1(2H)-quinolinecarboxylate

  • Molecular FormulaC19H19ClN2O3S
  • Average mass390.884 Da
  • Monoisotopic mass390.080475 Da
  • ChemSpider ID6337774

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

1(2H)-Quinolinecarboxylic acid, 6-[[2-chloro-5-(methylthio)benzoyl]amino]-3,4-dihydro-, methyl ester [ACD/Index Name]
6-{[2-Chloro-5-(méthylsulfanyl)benzoyl]amino}-3,4-dihydro-1(2H)-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-{[2-chloro-5-(methylsulfanyl)benzoyl]amino}-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 6-{[2-chloro-5-(methylsulfanyl)benzoyl]amino}-3,4-dihydroquinoline-1(2H)-carboxylate
Methyl-6-{[2-chlor-5-(methylsulfanyl)benzoyl]amino}-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
893777-24-7 [RN]
methyl 6-({[2-chloro-5-(methylsulfanyl)phenyl]carbonyl}amino)-3,4-dihydroquinoline-1(2H)-carboxylate
methyl 6-[(2-chloro-5-methylsulfanylbenzoyl)amino]-3,4-dihydro-2H-quinoline-1-carboxylate
methyl 6-[(2-chloro-5-methylthiophenyl)carbonylamino]-1,2,3,4-tetrahydroquinolinecarboxylate
methyl 6-[2-chloro-5-(methylsulfanyl)benzamido]-1,2,3,4-tetrahydroquinoline-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06668489 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 500.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 256.3±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 104.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1193.54
    ACD/KOC (pH 5.5): 5546.12
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1193.62
    ACD/KOC (pH 7.4): 5546.48
    Polar Surface Area: 84 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 62.8±5.0 dyne/cm
    Molar Volume: 283.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-009 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):  0.6381
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0575 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6687
   Biowin2 (Non-Linear Model)     :   0.2980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0278  (months      )
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1601
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 14.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6887 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.954E+004
      Log Koc:  4.470 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.743E-019  L/mol-sec
  Kb Half-Life at pH 8: 2.254E+016  years  
  Kb Half-Life at pH 7: 2.254E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.670 (BCF = 467.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.979E+008  hours   (4.158E+007 days)
    Half-Life from Model Lake : 1.089E+010  hours   (4.536E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00277         1.5          1000       
   Water     8.23            1.44e+003    1000       
   Soil      85.6            2.88e+003    1000       
   Sediment  6.14            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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