ChemSpider 2D Image | Chlorosulfonylisocyanate | CClNO3S

Chlorosulfonylisocyanate

  • Molecular FormulaCClNO3S
  • Average mass141.534 Da
  • Monoisotopic mass140.928741 Da
  • ChemSpider ID64080

More details:

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

(Oxomethylen)sulfamylchlorid [German] [ACD/IUPAC Name]
(Oxomethylene)sulfamyl chloride [ACD/IUPAC Name]
1189-71-5 [RN]
1237247 [Beilstein]
214-715-2 [EINECS]
Chlorosulfonyl isocyanate
Chlorosulfonylisocyanate
chlorosulphonyl isocyanate
CHLOROSULPHONYLISOCYANATE
Chlorure de (oxométhylène)sulfamyle [French] [ACD/IUPAC Name]
More...

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

2903Y990SM [DBID]
142662_ALDRICH [DBID]
26391_FLUKA [DBID]
UNII:2903Y990SM [DBID]
UNII-2903Y990SM [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 107.0±9.0 °C at 760 mmHg
Vapour Pressure: 32.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 18.5±18.7 °C
Index of Refraction: 1.550
Molar Refractivity: 25.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.18
ACD/KOC (pH 5.5): 96.86
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.18
ACD/KOC (pH 7.4): 96.86
Polar Surface Area: 72 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 79.8±7.0 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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  27.7  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -44 deg C
    BP  (exp database):  107 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  384.9
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4189e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.340E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -1.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6802
   Biowin2 (Non-Linear Model)     :   0.7309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8864  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2911
   Biowin6 (MITI Non-Linear Model):   0.1736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  3.48E+003 Pa (26.1 mm Hg)
  Log Koa (Koawin est  ): 3.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-010 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.11E-008 
       Mackay model           :  6.9E-008 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.44
      Log Koc:  1.351 

 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 = 1.402 (BCF = 25.23)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.599  hours
    Half-Life from Model Lake :      117.2  hours   (4.883 days)

 Removal In Wastewater Treatment:
    Total removal:              44.09  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.85  percent
    Total to Air:               41.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24              1e+005       1000       
   Water     24.1            360          1000       
   Soil      51.6            720          1000       
   Sediment  0.247           3.24e+003    0          
     Persistence Time: 278 hr

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