ChemSpider 2D Image | 2-[(7-Chloro-4-quinolinyl)sulfanyl]aniline | C15H11ClN2S

2-[(7-Chloro-4-quinolinyl)sulfanyl]aniline

  • Molecular FormulaC15H11ClN2S
  • Average mass286.779 Da
  • Monoisotopic mass286.033142 Da
  • ChemSpider ID893754

More details:

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

2-[(7-Chlor-4-chinolinyl)sulfanyl]anilin [German] [ACD/IUPAC Name]
2-[(7-Chloro-4-quinoléinyl)sulfanyl]aniline [French] [ACD/IUPAC Name]
2-[(7-Chloro-4-quinolinyl)sulfanyl]aniline [ACD/IUPAC Name]
Benzenamine, 2-[(7-chloro-4-quinolinyl)thio]- [ACD/Index Name]
2-(7-chloroquinolin-4-yl)sulfanylaniline
2-[(7-chloro-4-quinolinyl)sulfanyl]phenylamine
791788-09-5 [RN]
AC1LKBE9
AGN-PC-0JZPX0
AI-204/31700035
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00712187 [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: 466.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.1±25.9 °C
    Index of Refraction: 1.745
    Molar Refractivity: 83.3±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.56
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 592.34
    ACD/KOC (pH 5.5): 3356.63
    ACD/LogD (pH 7.4): 3.95
    ACD/BCF (pH 7.4): 593.80
    ACD/KOC (pH 7.4): 3364.90
    Polar Surface Area: 64 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 70.6±5.0 dyne/cm
    Molar Volume: 205.4±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-008  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  4.043
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.773E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.537
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1948
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2239  (months      )
   Biowin4 (Primary Survey Model) :   3.1603  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2186
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7029
 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):  0.000106 Pa (7.98E-007 mm Hg)
  Log Koa (Koawin est  ): 14.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0282 
       Octanol/air (Koa) model:  84.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.505 
       Mackay model           :  0.693 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5728 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.599 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.728E+004
      Log Koc:  4.758 

 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 = 2.509 (BCF = 322.9)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.443E+008  hours   (3.934E+007 days)
    Half-Life from Model Lake :  1.03E+010  hours   (4.292E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.14e-005       3.35         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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