Found 46 results

Search term: MF = 'C_{6}H_{5}ClO_{3}S'
ChemSpider 2D Image | phenyl chlorosulfate | C6H5ClO3S

phenyl chlorosulfate

  • Molecular FormulaC6H5ClO3S
  • Average mass192.620 Da
  • Monoisotopic mass191.964798 Da
  • ChemSpider ID9031619

More details:

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

Chlorosulfuric acid (HSO3), phenyl ester [ACD/Index Name]
phenyl chlorosulfate
Phenyl sulfurochloridate [ACD/IUPAC Name]
Phenylsulfurochloridat [German] [ACD/IUPAC Name]
Sulfurochloridate de phényle [French] [ACD/IUPAC Name]
16475-29-9 [RN]
AGN-PC-0NBPZR
AKOS006333633
chlorosulfonyloxybenzene
CHLOROSULFURIC ACID, PHENYL ESTER
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 251.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 105.6±19.8 °C
Index of Refraction: 1.565
Molar Refractivity: 42.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.56
ACD/KOC (pH 5.5): 421.08
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.56
ACD/KOC (pH 7.4): 421.08
Polar Surface Area: 52 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 129.3±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00107  (Modified Grain method)
    Subcooled liquid VP: 0.00318 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):  31.28
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1680.4 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 :   1.05E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.670E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -3.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7839
   Biowin2 (Non-Linear Model)     :   0.8882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7955  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1802
   Biowin6 (MITI Non-Linear Model):   0.0806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.424 Pa (0.00318 mm Hg)
  Log Koa (Koawin est  ): 7.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-006 
       Octanol/air (Koa) model:  3.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000256 
       Mackay model           :  0.000566 
       Octanol/air (Koa) model:  0.000245 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5040 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  265.3
      Log Koc:  2.424 

 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 = 2.170 (BCF = 147.9)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       78.8  hours   (3.284 days)
    Half-Life from Model Lake :      976.1  hours   (40.67 days)

 Removal In Wastewater Treatment:
    Total removal:              19.83  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.12  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            11.9         1000       
   Water     23.6            360          1000       
   Soil      73.6            720          1000       
   Sediment  1.69            3.24e+003    0          
     Persistence Time: 469 hr

Click to predict properties on the Chemicalize site


Advertisement