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ChemSpider 2D Image | MFCD00193266 | C12H9ClO3S

MFCD00193266

  • Molecular FormulaC12H9ClO3S
  • Average mass268.716 Da
  • Monoisotopic mass267.996094 Da
  • ChemSpider ID190703

More details:






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

2437-33-4 [RN]
4-Chlorobenzènesulfonate de phényle [French] [ACD/IUPAC Name]
4-Chloro-benzenesulfonic acid phenyl ester
Benzenesulfonic acid, 4-chloro-, phenyl ester [ACD/Index Name]
benzenesulfonic acid, p-chloro-, phenyl ester
MFCD00193266
Phenyl 4-chlorobenzenesulfonate [ACD/IUPAC Name]
Phenyl-4-chlorbenzolsulfonat [German] [ACD/IUPAC Name]
28217-57-4 [RN]
4-CHLOROBENZENESULFONIC ACID, PHENYL ESTER
More...

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

AIDS076143 [DBID]
AIDS-076143 [DBID]
NSC1868 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 400.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.5±3.0 kJ/mol
Flash Point: 195.7±25.7 °C
Index of Refraction: 1.601
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 262.82
ACD/KOC (pH 5.5): 1877.58
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.82
ACD/KOC (pH 7.4): 1877.58
Polar Surface Area: 52 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 195.0±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  16.6
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5653
   Biowin2 (Non-Linear Model)     :   0.2644
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4208  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0072
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2069
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.000101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.00801 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7973 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+004
      Log Koc:  4.018 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4344  hours   (181 days)
    Half-Life from Model Lake : 4.753E+004  hours   (1980 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.345           11.8         1000       
   Water     16.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  1.41            8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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