ChemSpider 2D Image | WR5730000 | C7H7ClO2S

WR5730000

  • Molecular FormulaC7H7ClO2S
  • Average mass190.647 Da
  • Monoisotopic mass189.985519 Da
  • ChemSpider ID7117

More details:

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

1-Chlor-4-(methylsulfonyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-4-(methylsulfonyl)benzene [ACD/IUPAC Name]
1-Chloro-4-(méthylsulfonyl)benzène [French] [ACD/IUPAC Name]
202-682-7 [EINECS]
4-Chlorophenyl methyl sulfone
4-Methylsulfuryl chlorobenzene
98-57-7 [RN]
Benzene, 1-chloro-4- (methylsulfonyl)-
Benzene, 1-chloro-4-(methylsulfonyl)- [ACD/Index Name]
MFCD00025067 [MDL number]
More...

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

BSP7WNI0XX [DBID]
549037_ALDRICH [DBID]
BRN 0638281 [DBID]
CCRIS 4693 [DBID]
CCRIS 6733 [DBID]
Maybridge1_004357 [DBID]
NSC 74456 [DBID]
NSC74456 [DBID]
UNII:BSP7WNI0XX [DBID]
ZINC00075300 [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: 330.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.0±3.0 kJ/mol
Flash Point: 153.5±25.7 °C
Index of Refraction: 1.542
Molar Refractivity: 45.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.41
ACD/KOC (pH 5.5): 145.94
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.41
ACD/KOC (pH 7.4): 145.94
Polar Surface Area: 43 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 143.2±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) =  1.21
    Log Kow (Exper. database match) =  1.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000987  (Modified Grain method)
    Subcooled liquid VP: 0.003 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):  6069
       log Kow used: 1.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5340.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.080E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (exp database)
  Log Kaw used:  -4.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4744
   Biowin2 (Non-Linear Model)     :   0.1526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4073  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1844
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 5.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  7.46E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  5.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3541 E-12 cm3/molecule-sec
      Half-Life =     7.899 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.791 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.7
      Log Koc:  2.287 

 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 = 0.116 (BCF = 1.307)
       log Kow used: 1.06 (expkow database)

 Volatilization from Water:
    Henry LC:  9.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      876.3  hours   (36.51 days)
    Half-Life from Model Lake :       9676  hours   (403.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            190          1000       
   Water     45.8            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 691 hr

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