ChemSpider 2D Image | VC2830000 | C9H6ClNO2S

VC2830000

  • Molecular FormulaC9H6ClNO2S
  • Average mass227.667 Da
  • Monoisotopic mass226.980774 Da
  • ChemSpider ID27177

More details:

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

18704-37-5 [RN]
242-515-5 [EINECS]
4-Amyl-4'-Cyanobiphenyl
8-Chinolinsulfonylchlorid [German] [ACD/IUPAC Name]
8-CHLOROSULFONYLQUINOLINE
8-Quinolinesulfonyl chloride [ACD/Index Name] [ACD/IUPAC Name]
917102-35-3 [RN]
Chlorure de 8-quinoléinesulfonyle [French] [ACD/IUPAC Name]
Quinoline-8-sulfonyl chloride
VC2830000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5ZIK3TJS9M [DBID]
MFCD00006808 [DBID]
22695_FLUKA [DBID]
BRN 0156347 [DBID]
CCRIS 4693 [DBID]
NSC 91506 [DBID]
NSC91506 [DBID]
Q1506_ALDRICH [DBID]
UNII:5ZIK3TJS9M [DBID]
UNII-5ZIK3TJS9M [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 355.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 169.0±20.9 °C
Index of Refraction: 1.647
Molar Refractivity: 55.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.12
ACD/KOC (pH 5.5): 276.80
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.12
ACD/KOC (pH 7.4): 276.80
Polar Surface Area: 55 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 153.4±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.4E-006  (Modified Grain method)
    Subcooled liquid VP: 6.68E-005 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):  71.82
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0974e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.252E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6392
   Biowin2 (Non-Linear Model)     :   0.4442
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0841
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 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):  0.00891 Pa (6.68E-005 mm Hg)
  Log Koa (Koawin est  ): 10.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000337 
       Octanol/air (Koa) model:  0.00659 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.012 
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  0.345 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4800 E-12 cm3/molecule-sec
      Half-Life =     4.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    51.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0191 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1685
      Log Koc:  3.227 

 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 = 1.680 (BCF = 47.86)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.888E+005  hours   (3.287E+004 days)
    Half-Life from Model Lake : 8.605E+006  hours   (3.585E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00858         104          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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