ChemSpider 2D Image | 2-Chloro-5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)aniline | C15H15ClN2O2S

2-Chloro-5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)aniline

  • Molecular FormulaC15H15ClN2O2S
  • Average mass322.810 Da
  • Monoisotopic mass322.054260 Da
  • ChemSpider ID16145949

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

2-Chlor-5-(3,4-dihydro-1(2H)-chinolinylsulfonyl)anilin [German] [ACD/IUPAC Name]
2-Chloro-5-((3,4-dihydroquinolin-1(2H)-yl)sulfonyl)aniline
2-Chloro-5-(3,4-dihydro-1(2H)-quinoléinylsulfonyl)aniline [French] [ACD/IUPAC Name]
2-Chloro-5-(3,4-dihydro-1(2H)-quinolinylsulfonyl)aniline [ACD/IUPAC Name]
2-Chloro-5-(3,4-dihydroquinolin-1(2H)-ylsulfonyl)aniline
847171-51-1 [RN]
Benzenamine, 2-chloro-5-[(3,4-dihydro-1(2H)-quinolinyl)sulfonyl]- [ACD/Index Name]
[847171-51-1] [RN]
1-(3-Amino-4-chlorobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline
1-(3-amino-4-chlorophenylsulfonyl)-1,2,3,4-tetrahydroquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 507.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.7±3.0 kJ/mol
    Flash Point: 260.4±32.9 °C
    Index of Refraction: 1.660
    Molar Refractivity: 84.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 176.29
    ACD/KOC (pH 5.5): 1410.76
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 176.29
    ACD/KOC (pH 7.4): 1410.80
    Polar Surface Area: 72 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 228.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-009  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  4.804
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.6034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.482  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2324
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0694  (months      )
   Biowin4 (Primary Survey Model) :   3.0397  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3585
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8738
 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):  2.21E-005 Pa (1.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  0.0504 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.83 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0927 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+004
      Log Koc:  4.138 

 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 = 2.251 (BCF = 178.4)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+006  hours   (5.431E+004 days)
    Half-Life from Model Lake : 1.422E+007  hours   (5.925E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.0248          7.32         1000       
   Water     9.36            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  1.85            1.3e+004     0          
     Persistence Time: 2.63e+003 hr

    Click to predict properties on the Chemicalize site


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