ChemSpider 2D Image | CCG-4986 | C13H11ClN2O5S2

CCG-4986

  • Molecular FormulaC13H11ClN2O5S2
  • Average mass374.820 Da
  • Monoisotopic mass373.979797 Da
  • ChemSpider ID1113062

More details:






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

7134-19-2 [RN]
Benzenesulfinimidic acid, N-[(4-chlorophenyl)sulfonyl]-4-nitro-, methyl ester [ACD/Index Name]
CCG-4986 [Wiki]
methyl N-((4-chlorophenyl)sulfonyl)-4-nitrobenzenesulfinimidoate
Methyl N-[(4-chlorophenyl)sulfonyl]-4-nitrobenzenesulfinimidate [ACD/IUPAC Name]
methyl N-[(4-chlorophenyl)sulfonyl]-4-nitrobenzenesulfinimidoate
Methyl-N-[(4-chlorphenyl)sulfonyl]-4-nitrobenzolsulfinimidat [German] [ACD/IUPAC Name]
N-[(4-Chlorophényl)sulfonyl]-4-nitrobenzènesulfinimidate de méthyle [French] [ACD/IUPAC Name]
(NE)-4-chloro-N-[methoxy-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
(NZ)-4-chloro-N-[methoxy-(4-nitrophenyl)-λ4-sulfanylidene]benzenesulfonamide
More...

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

TJ1W0H78EJ [DBID]
UNII-TJ1W0H78EJ [DBID]
UNII:TJ1W0H78EJ [DBID]
ZINC01159266 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 554.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 289.4±32.9 °C
Index of Refraction: 1.662
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 53.21
ACD/KOC (pH 5.5): 598.53
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 53.21
ACD/KOC (pH 7.4): 598.53
Polar Surface Area: 129 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 242.0±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-008 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):  2.699
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.811E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0816
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9947  (months      )
   Biowin4 (Primary Survey Model) :   3.0332  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5182
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6233
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1750 E-12 cm3/molecule-sec
      Half-Life =     9.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.240 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.088E+004
      Log Koc:  4.850 

 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 = 1.843 (BCF = 69.6)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.81E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.951E+007  hours   (8.128E+005 days)
    Half-Life from Model Lake : 2.128E+008  hours   (8.867E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.0114          218          1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.504           1.3e+004     0          
     Persistence Time: 2.77e+003 hr




                    

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