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Search term: MF = 'C_{12}H_{9}ClO_{2}S'
ChemSpider 2D Image | 4-(Chlorosulfonyl)biphenyl | C12H9ClO2S

4-(Chlorosulfonyl)biphenyl

  • Molecular FormulaC12H9ClO2S
  • Average mass252.717 Da
  • Monoisotopic mass252.001175 Da
  • ChemSpider ID66801

More details:

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

(1,1'-Biphenyl)-4-sulphonyl chloride
(4-Biphenylyl)sulfonyl chloride
[1,1'-Biphenyl]-4-sulfonyl chloride [ACD/Index Name]
1,1'-biphenyl-4-sulfonyl chloride
1623-93-4 [RN]
216-609-1 [EINECS]
4-(Chlorosulfonyl)biphenyl
4-Biphenylsulfonyl chloride [ACD/IUPAC Name]
4-Biphenylsulfonylchlorid [German] [ACD/IUPAC Name]
4-Phenylbenzenesulfonic acid chloride
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00078658 [DBID]
536938_ALDRICH [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: 375.3±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 180.8±22.1 °C
Index of Refraction: 1.596
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 236.04
ACD/KOC (pH 5.5): 1738.53
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 236.04
ACD/KOC (pH 7.4): 1738.53
Polar Surface Area: 43 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 191.4±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  2.19
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.09 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 :   6.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.536E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7553
   Biowin2 (Non-Linear Model)     :   0.7719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6627  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0343
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.000457 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.0353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1116 E-12 cm3/molecule-sec
      Half-Life =     2.601 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.217 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5615
      Log Koc:  3.749 

 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 = 2.923 (BCF = 837.7)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  6.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1385  hours   (57.69 days)
    Half-Life from Model Lake : 1.524E+004  hours   (634.9 days)

 Removal In Wastewater Treatment:
    Total removal:              66.45  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.878           62.4         1000       
   Water     12.7            900          1000       
   Soil      71.1            1.8e+003     1000       
   Sediment  15.3            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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