ChemSpider 2D Image | Dicyclohexylsulfamyl chloride | C12H22ClNO2S

Dicyclohexylsulfamyl chloride

  • Molecular FormulaC12H22ClNO2S
  • Average mass279.827 Da
  • Monoisotopic mass279.105988 Da
  • ChemSpider ID113049

More details:

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

Chlorure de dicyclohexylsulfamyle [French] [ACD/IUPAC Name]
Dicyclohexylsulfamyl chloride [ACD/IUPAC Name]
Dicyclohexylsulfamylchlorid [German] [ACD/IUPAC Name]
N-Chlorosulfonyl dicyclohexylamine
Sulfamoyl chloride, dicyclohexyl- [ACD/Index Name]
99700-74-0 [RN]
Dicyclohexyl sulfamoyl chloride
DSDCA
MFCD18917114
N,N-dicyclohexylsulfamoyl chloride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 388.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 188.7±18.7 °C
Index of Refraction: 1.534
Molar Refractivity: 71.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 515.43
ACD/KOC (pH 5.5): 3040.71
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 515.43
ACD/KOC (pH 7.4): 3040.71
Polar Surface Area: 46 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 228.3±5.0 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) =  6.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.78E-006  (Modified Grain method)
    Subcooled liquid VP: 6.55E-005 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):  0.04332
       log Kow used: 6.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1114.1 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 :   2.36E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.613E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.52  (KowWin est)
  Log Kaw used:  -2.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6143
   Biowin2 (Non-Linear Model)     :   0.2759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1018
   Biowin6 (MITI Non-Linear Model):   0.0309
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2851
 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):  0.00873 Pa (6.55E-005 mm Hg)
  Log Koa (Koawin est  ): 8.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000344 
       Octanol/air (Koa) model:  8.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.0067 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.7220 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  240
      Log Koc:  2.380 

 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 = 4.321 (BCF = 2.096e+004)
       log Kow used: 6.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.000236 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.857  hours
    Half-Life from Model Lake :      204.2  hours   (8.507 days)

 Removal In Wastewater Treatment:
    Total removal:              93.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.63  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       0.0682          3.73         1000       
   Water     2.57            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  65.1            8.1e+003     0          
     Persistence Time: 2.69e+003 hr

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