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Search term: MF = 'C_{10}H_{11}Cl_{2}NO_{3}S'
ChemSpider 2D Image | 4-[(2,3-Dichlorophenyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide | C10H11Cl2NO3S

4-[(2,3-Dichlorophenyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide

  • Molecular FormulaC10H11Cl2NO3S
  • Average mass296.170 Da
  • Monoisotopic mass294.983673 Da
  • ChemSpider ID3297925

More details:

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

1,1-Dioxyde de 4-[(2,3-dichlorophényl)amino]tétrahydro-3-thiophèneol [French] [ACD/IUPAC Name]
3-Thiopheneol, 4-[(2,3-dichlorophenyl)amino]tetrahydro-, 1,1-dioxide [ACD/Index Name]
4-[(2,3-Dichlorophenyl)amino]tetrahydro-3-thiopheneol 1,1-dioxide [ACD/IUPAC Name]
4-[(2,3-Dichlorphenyl)amino]tetrahydro-3-thiophenol-1,1-dioxid [German] [ACD/IUPAC Name]
3-[(2,3-DICHLOROPHENYL)AMINO]-4-HYDROXY-1λ(6)-THIOLANE-1,1-DIONE
4-(2,3-dichloroanilino)-1,1-dioxothiolan-3-ol
4-[(2,3-dichlorophenyl)amino]-1,3-dihydroxythiolan-1-one
4-[(2,3-dichlorophenyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 569.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 298.3±30.1 °C
Index of Refraction: 1.660
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.22
ACD/KOC (pH 5.5): 157.20
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.22
ACD/KOC (pH 7.4): 157.20
Polar Surface Area: 75 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 181.1±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-009  (Modified Grain method)
    Subcooled liquid VP: 7.38E-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):  2776
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3106e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -12.646  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1667
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1565  (months      )
   Biowin4 (Primary Survey Model) :   3.1108  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0642
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5609
 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):  9.84E-006 Pa (7.38E-008 mm Hg)
  Log Koa (Koawin est  ): 13.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  6.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4151 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.29
      Log Koc:  1.403 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+011  hours   (7.592E+009 days)
    Half-Life from Model Lake : 1.988E+012  hours   (8.282E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       9.06e-007       5.78         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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