ChemSpider 2D Image | o-nitrophenylsulfenyl chloride | C6H4ClNO2S

o-nitrophenylsulfenyl chloride

  • Molecular FormulaC6H4ClNO2S
  • Average mass189.620 Da
  • Monoisotopic mass188.965118 Da
  • ChemSpider ID22737

More details:

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

1-(Chlorosulfanyl)-2-nitrobenzene [ACD/IUPAC Name]
1-(Chlorosulfanyl)-2-nitrobenzène [French] [ACD/IUPAC Name]
1-(Chlorsulfanyl)-2-nitrobenzol [German] [ACD/IUPAC Name]
2-nitrobenzenesulfenyl chloride
2-Nitro-benzenesulfenyl chloride
7669-54-7 [RN]
Benzenesulfenyl chloride, 2-nitro- [ACD/Index Name]
Benzenesulfenyl chloride, o-nitro-
o-Nitrobenzenesulfenyl chloride
o-nitrophenylsulfenyl chloride
More...

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

CCRIS 4693 [DBID]
NSC 16179 [DBID]
NSC16179 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-36/37/39-45 Alfa Aesar B23627
      34 Alfa Aesar B23627
      8 Alfa Aesar B23627
      Danger Alfa Aesar B23627
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar B23627
      DANGER: CORROSIVE, Water reactive, burns skin and eyes. Alfa Aesar B23627
      H314 Alfa Aesar B23627
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B23627

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

Density: 1.5±0.1 g/cm3
Boiling Point: 350.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 165.5±23.2 °C
Index of Refraction: 1.634
Molar Refractivity: 45.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 107.59
ACD/KOC (pH 5.5): 990.70
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.59
ACD/KOC (pH 7.4): 990.70
Polar Surface Area: 71 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 127.6±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00144  (Modified Grain method)
    Subcooled liquid VP: 0.00462 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):  16.8
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.139E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -3.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3522
   Biowin2 (Non-Linear Model)     :   0.1004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6106  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0067
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  0.616 Pa (0.00462 mm Hg)
  Log Koa (Koawin est  ): 7.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.87E-006 
       Octanol/air (Koa) model:  5.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000176 
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.000439 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5711 E-12 cm3/molecule-sec
      Half-Life =     6.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  609.6
      Log Koc:  2.785 

 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 = 2.075 (BCF = 119)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      186.7  hours   (7.781 days)
    Half-Life from Model Lake :       2153  hours   (89.69 days)

 Removal In Wastewater Treatment:
    Total removal:              15.71  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.29  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.01            163          1000       
   Water     17.3            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  1.59            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


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