ChemSpider 2D Image | Benzenesulfonyl isothiocyanate | C7H5NO2S2

Benzenesulfonyl isothiocyanate

  • Molecular FormulaC7H5NO2S2
  • Average mass199.250 Da
  • Monoisotopic mass198.976166 Da
  • ChemSpider ID10489431

More details:

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

Benzenesulfonyl isothiocyanate [ACD/Index Name] [ACD/IUPAC Name]
Benzolsulfonylisothiocyanat [German] [ACD/IUPAC Name]
Isothiocyanate de benzènesulfonyle [French] [ACD/IUPAC Name]
1424-53-9 [RN]
27421-70-1 [RN]
4430-49-3 [RN]
Isothiocyanatophenyl sulfone
Isothiocyanatophenylsulfone
MFCD22054547

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

Density: 1.3±0.1 g/cm3
Boiling Point: 318.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 146.3±23.2 °C
Index of Refraction: 1.614
Molar Refractivity: 52.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.12
ACD/KOC (pH 5.5): 597.81
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.12
ACD/KOC (pH 7.4): 597.81
Polar Surface Area: 87 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 150.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000294 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):  471.3
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.803E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -2.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7808
   Biowin2 (Non-Linear Model)     :   0.8785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1605
   Biowin6 (MITI Non-Linear Model):   0.0675
 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):  0.0392 Pa (0.000294 mm Hg)
  Log Koa (Koawin est  ): 4.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E-005 
       Octanol/air (Koa) model:  7.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00276 
       Mackay model           :  0.00609 
       Octanol/air (Koa) model:  5.66E-007 

 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): 0.00442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.24
      Log Koc:  1.636 

 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 = 1.078 (BCF = 11.96)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.217  hours
    Half-Life from Model Lake :      186.2  hours   (7.758 days)

 Removal In Wastewater Treatment:
    Total removal:              10.26  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.41  percent
    Total to Air:                7.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.6            616          1000       
   Water     24.7            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 381 hr

Click to predict properties on the Chemicalize site


Advertisement