ChemSpider 2D Image | 1-[(4-Chlorophenyl)sulfonyl]-6-methoxy-1,2,3,4-tetrahydroquinoline | C16H16ClNO3S

1-[(4-Chlorophenyl)sulfonyl]-6-methoxy-1,2,3,4-tetrahydroquinoline

  • Molecular FormulaC16H16ClNO3S
  • Average mass337.821 Da
  • Monoisotopic mass337.053955 Da
  • ChemSpider ID702388

More details:

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

1-(4-Chloro-benzenesulfonyl)-6-methoxy-1,2,3,4-tetrahydro-quinoline
1-[(4-Chlorophényl)sulfonyl]-6-méthoxy-1,2,3,4-tétrahydroquinoléine [French] [ACD/IUPAC Name]
1-[(4-Chlorophenyl)sulfonyl]-6-methoxy-1,2,3,4-tetrahydroquinoline [ACD/IUPAC Name]
1-[(4-Chlorphenyl)sulfonyl]-6-methoxy-1,2,3,4-tetrahydrochinolin [German] [ACD/IUPAC Name]
Quinoline, 1-[(4-chlorophenyl)sulfonyl]-1,2,3,4-tetrahydro-6-methoxy- [ACD/Index Name]
1-(4-chlorophenyl)sulfonyl-6-methoxy-3,4-dihydro-2H-quinoline
346597-18-0 [RN]
4-chloro-1-[(6-methoxy(1,2,3,4-tetrahydroquinolyl))sulfonyl]benzene
MFCD01797446

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

BAS 04849062 [DBID]
ZINC00310715 [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: 507.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.9±32.9 °C
    Index of Refraction: 1.613
    Molar Refractivity: 87.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.85
    ACD/BCF (pH 5.5): 497.46
    ACD/KOC (pH 5.5): 2964.46
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 497.46
    ACD/KOC (pH 7.4): 2964.46
    Polar Surface Area: 55 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 50.6±3.0 dyne/cm
    Molar Volume: 250.5±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-009  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  0.5493
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.590E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.2732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1131  (months      )
   Biowin4 (Primary Survey Model) :   3.2036  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0498
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4976
 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):  6.56E-005 Pa (4.92E-007 mm Hg)
  Log Koa (Koawin est  ): 10.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0457 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.623 
       Mackay model           :  0.785 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.3212 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5921
      Log Koc:  3.772 

 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 = 3.020 (BCF = 1046)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7973  hours   (332.2 days)
    Half-Life from Model Lake : 8.713E+004  hours   (3631 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.0982          6.06         1000       
   Water     9.25            1.44e+003    1000       
   Soil      71.3            2.88e+003    1000       
   Sediment  19.4            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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