ChemSpider 2D Image | 2-Propanesulfonyl isocyanate | C4H7NO3S

2-Propanesulfonyl isocyanate

  • Molecular FormulaC4H7NO3S
  • Average mass149.168 Da
  • Monoisotopic mass149.014664 Da
  • ChemSpider ID15296437

More details:

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

2-Propanesulfonyl isocyanate [ACD/Index Name] [ACD/IUPAC Name]
2-Propansulfonylisocyanat [German] [ACD/IUPAC Name]
Isocyanate de 2-propanesulfonyle [French] [ACD/IUPAC Name]
89781-36-2 [RN]
MFCD21879817
N-(oxomethylidene)propane-2-sulfonamide
NS-01137
propane-2-sulfonyl isocyanate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 219.9±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 86.8±22.6 °C
    Index of Refraction: 1.496
    Molar Refractivity: 34.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 3.55
    ACD/KOC (pH 5.5): 86.23
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.55
    ACD/KOC (pH 7.4): 86.23
    Polar Surface Area: 72 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 43.0±7.0 dyne/cm
    Molar Volume: 117.2±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0469  (Modified Grain method)
    Subcooled liquid VP: 0.0708 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):  6424
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -1.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6765
   Biowin2 (Non-Linear Model)     :   0.7090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2185
   Biowin6 (MITI Non-Linear Model):   0.1369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  9.44 Pa (0.0708 mm Hg)
  Log Koa (Koawin est  ): 2.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E-007 
       Octanol/air (Koa) model:  2.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.15E-005 
       Mackay model           :  2.54E-005 
       Octanol/air (Koa) model:  1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4666 E-12 cm3/molecule-sec
      Half-Life =     0.692 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.299 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.85E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  71.21
      Log Koc:  1.853 

 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 = 0.270 (BCF = 1.863)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  0.000455 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.818  hours
    Half-Life from Model Lake :      133.2  hours   (5.548 days)

 Removal In Wastewater Treatment:
    Total removal:              18.48  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               16.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.73            16.6         1000       
   Water     51.7            360          1000       
   Soil      39.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 156 hr

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