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Search term: MF = 'C_{16}H_{14}Cl_{2}O_{4}S'
ChemSpider 2D Image | 4-Chloro-2-methylphenyl 3-[(4-chlorophenyl)sulfonyl]propanoate | C16H14Cl2O4S

4-Chloro-2-methylphenyl 3-[(4-chlorophenyl)sulfonyl]propanoate

  • Molecular FormulaC16H14Cl2O4S
  • Average mass373.251 Da
  • Monoisotopic mass371.998993 Da
  • ChemSpider ID17184985

More details:

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

3-[(4-Chlorophényl)sulfonyl]propanoate de 4-chloro-2-méthylphényle [French] [ACD/IUPAC Name]
4-Chlor-2-methylphenyl-3-[(4-chlorphenyl)sulfonyl]propanoat [German] [ACD/IUPAC Name]
4-Chloro-2-methylphenyl 3-[(4-chlorophenyl)sulfonyl]propanoate [ACD/IUPAC Name]
Propanoic acid, 3-[(4-chlorophenyl)sulfonyl]-, 4-chloro-2-methylphenyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.584
Molar Refractivity: 90.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.89
ACD/BCF (pH 5.5): 532.95
ACD/KOC (pH 5.5): 3114.34
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 532.95
ACD/KOC (pH 7.4): 3114.34
Polar Surface Area: 69 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 49.3±3.0 dyne/cm
Molar Volume: 269.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.04E-009  (Modified Grain method)
    Subcooled liquid VP: 2.36E-007 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):  3.434
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4339
   Biowin2 (Non-Linear Model)     :   0.1590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0265  (months      )
   Biowin4 (Primary Survey Model) :   3.1390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7844
 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):  3.15E-005 Pa (2.36E-007 mm Hg)
  Log Koa (Koawin est  ): 11.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0953 
       Octanol/air (Koa) model:  0.0303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.775 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.708 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3763 E-12 cm3/molecule-sec
      Half-Life =     0.864 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+004
      Log Koc:  4.050 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.199E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.647  days   
  Kb Half-Life at pH 7:      36.474  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.109 (BCF = 128.4)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.281E+006  hours   (5.338E+004 days)
    Half-Life from Model Lake : 1.397E+007  hours   (5.823E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0223          20.7         1000       
   Water     9.2             1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  1.16            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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