ChemSpider 2D Image | MFCD05664717 | C7H5NO2S

MFCD05664717

  • Molecular FormulaC7H5NO2S
  • Average mass167.185 Da
  • Monoisotopic mass167.004105 Da
  • ChemSpider ID8488744

More details:

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

24224-99-5 [RN]
Benzenesulfonyl cyanide [ACD/Index Name] [ACD/IUPAC Name]
Benzolsulfonylcyanid [German] [ACD/IUPAC Name]
Cyanure de benzènesulfonyle [French] [ACD/IUPAC Name]
MFCD05664717
PHENYLSULFONYL CYANIDE
Benzenesulfonylcyanide
phenylsulfonylcyanide

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

2046645 [DBID]
94579_FLUKA [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 271.5±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.0±3.0 kJ/mol
    Flash Point: 118.0±18.7 °C
    Index of Refraction: 1.558
    Molar Refractivity: 40.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 5.80
    ACD/KOC (pH 5.5): 122.44
    ACD/LogD (pH 7.4): 1.31
    ACD/BCF (pH 7.4): 5.80
    ACD/KOC (pH 7.4): 122.44
    Polar Surface Area: 66 Å2
    Polarizability: 15.9±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 124.6±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000493 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):  3.066e+004
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.146E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -5.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.9194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2559
   Biowin6 (MITI Non-Linear Model):   0.1545
 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):  0.0657 Pa (0.000493 mm Hg)
  Log Koa (Koawin est  ): 5.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.56E-005 
       Octanol/air (Koa) model:  2.02E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00165 
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  1.62E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4169 E-12 cm3/molecule-sec
      Half-Life =    25.658 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00264 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.97
      Log Koc:  1.748 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+004  hours   (453.3 days)
    Half-Life from Model Lake : 1.188E+005  hours   (4949 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            616          1000       
   Water     38.9            360          1000       
   Soil      59.6            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 535 hr

    Click to predict properties on the Chemicalize site


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