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Search term: MF = 'C_{10}H_{11}ClO_{4}S'
ChemSpider 2D Image | MFCD00207742 | C10H11ClO4S

MFCD00207742

  • Molecular FormulaC10H11ClO4S
  • Average mass262.710 Da
  • Monoisotopic mass262.006653 Da
  • ChemSpider ID2021093

More details:

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

254749-03-6 [RN]
3-((4-Chlorophenyl)sulfonyl)-2-methyl propanoic acid
3-[(4-Chlorophenyl)sulfonyl]-2-methylpropanoic acid [ACD/IUPAC Name]
3-[(4-Chlorphenyl)sulfonyl]-2-methylpropansäure [German] [ACD/IUPAC Name]
Acide 3-[(4-chlorophényl)sulfonyl]-2-méthylpropanoïque [French] [ACD/IUPAC Name]
MFCD00207742
Propanoic acid, 3-[(4-chlorophenyl)sulfonyl]-2-methyl- [ACD/Index Name]
3-((4-Chlorophenyl)sulfonyl)-2-methylpropanoic acid
3-(4-CHLOROBENZENESULFONYL)-2-METHYLPROPANOIC ACID
3-[(4-CHLOROPHENYL)SULFONYL]-2-METHYL PROPANOIC ACID
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_007382 [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: 474.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.5±28.7 °C
Index of Refraction: 1.558
Molar Refractivity: 60.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.73
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 187.7±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-007  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  3371
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9595.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.737E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -9.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5127
   Biowin2 (Non-Linear Model)     :   0.1097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7766  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1499
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0194
 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):  0.00126 Pa (9.48E-006 mm Hg)
  Log Koa (Koawin est  ): 10.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00237 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.079 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7310 E-12 cm3/molecule-sec
      Half-Life =     0.912 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.33
      Log Koc:  1.773 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.843E+007  hours   (3.268E+006 days)
    Half-Life from Model Lake : 8.556E+008  hours   (3.565E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000285        21.9         1000       
   Water     30.8            360          1000       
   Soil      69.2            720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 639 hr

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