ChemSpider 2D Image | Pipsyl choride | C6H4ClIO2S

Pipsyl choride

  • Molecular FormulaC6H4ClIO2S
  • Average mass302.517 Da
  • Monoisotopic mass301.866516 Da
  • ChemSpider ID7121

More details:



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

202-686-9 [EINECS]
4-Iodbenzolsulfonylchlorid [German] [ACD/IUPAC Name]
4-Iodobenzenesulfonyl chloride [ACD/IUPAC Name]
4-Iodo-benzenesulfonyl chloride
98-61-3 [RN]
Benzenesulfonyl chloride, 4-iodo- [ACD/Index Name]
Benzenesulfonyl chloride, p-iodo-
Chlorure de 4-iodobenzènesulfonyle [French] [ACD/IUPAC Name]
Iodobenzene-p-sulfonyl chloride
p-Iodobenzenesulfonyl chloride
More...

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

MFCD00007441 [DBID]
MVL274EZOG [DBID]
222941_ALDRICH [DBID]
NSC 77079 [DBID]
NSC77079 [DBID]
UNII:MVL274EZOG [DBID]
UNII-MVL274EZOG [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 319.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 146.8±23.2 °C
Index of Refraction: 1.639
Molar Refractivity: 53.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.85
ACD/KOC (pH 5.5): 1038.14
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.85
ACD/KOC (pH 7.4): 1038.14
Polar Surface Area: 43 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 148.2±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) =  4.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-005  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 0.000304 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):  3.679
       log Kow used: 4.11 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  16.3 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1104.3 mg/L
    Wat Sol (Exper. database match) =  16.30
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.753E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.11  (KowWin est)
  Log Kaw used:  -4.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2842  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5390
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 8.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  3.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.00304 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2749 E-12 cm3/molecule-sec
      Half-Life =    38.915 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240.8
      Log Koc:  2.382 

 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 = 2.464 (BCF = 290.8)
       log Kow used: 4.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      503.4  hours   (20.98 days)
    Half-Life from Model Lake :       5638  hours   (234.9 days)

 Removal In Wastewater Treatment:
    Total removal:              35.39  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.95  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            934          1000       
   Water     15.8            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  4.81            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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