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ChemSpider 2D Image | 8-[(3-Chloropropyl)sulfonyl]quinoline | C12H12ClNO2S

8-[(3-Chloropropyl)sulfonyl]quinoline

  • Molecular FormulaC12H12ClNO2S
  • Average mass269.747 Da
  • Monoisotopic mass269.027740 Da
  • ChemSpider ID3014003

More details:

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

8-[(3-Chloropropyl)sulfonyl]quinoléine [French] [ACD/IUPAC Name]
8-[(3-Chloropropyl)sulfonyl]quinoline [ACD/IUPAC Name]
8-[(3-Chlorpropyl)sulfonyl]chinolin [German] [ACD/IUPAC Name]
Quinoline, 8-[(3-chloropropyl)sulfonyl]- [ACD/Index Name]
8-(3-Chloro-propane-1-sulfonyl)-quinoline

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

ZINC03098231 [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: 486.4±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.4±3.0 kJ/mol
Flash Point: 248.0±27.6 °C
Index of Refraction: 1.602
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.02
ACD/KOC (pH 5.5): 253.49
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.03
ACD/KOC (pH 7.4): 253.55
Polar Surface Area: 55 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 202.9±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-007  (Modified Grain method)
    Subcooled liquid VP: 4.5E-006 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):  397.3
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.840E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -8.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5077
   Biowin2 (Non-Linear Model)     :   0.0645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1083
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3268
 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):  0.0006 Pa (4.5E-006 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.005 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.153 
       Mackay model           :  0.286 
       Octanol/air (Koa) model:  0.302 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2910 E-12 cm3/molecule-sec
      Half-Life =     0.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9161
      Log Koc:  3.962 

 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 = 0.800 (BCF = 6.316)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.723E+006  hours   (4.051E+005 days)
    Half-Life from Model Lake : 1.061E+008  hours   (4.42E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.00118         20.9         1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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