ChemSpider 2D Image | epitizide | C10H11ClF3N3O4S3

epitizide

  • Molecular FormulaC10H11ClF3N3O4S3
  • Average mass425.855 Da
  • Monoisotopic mass424.955231 Da
  • ChemSpider ID14906

More details:






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

1,1-Dioxyde de 6-chloro-3-{[(2,2,2-trifluoroéthyl)sulfanyl]méthyl}-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide [French] [ACD/IUPAC Name]
1379
1764-85-8 [RN]
217-181-9 [EINECS]
2H-1,2,4-Benzothiadiazine-7-sulfonamide, 6-chloro-3,4-dihydro-3-[[(2,2,2-trifluoroethyl)thio]methyl]-, 1,1-dioxide [ACD/Index Name]
3-[(2,2,2-Trifluoroethylthio)methyl]-6-chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide
5B266B85J1
6-Chlor-3-{[(2,2,2-trifluorethyl)sulfanyl]methyl}-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-sulfonamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chloro-3,4-dihydro-3-[[(2,2,2-trifluoroethyl)thio]methyl]-2H-1,2,4-benzothiadiazine-7-sulfonamide 1,1-Dioxide
6-Chloro-3,4-dihydro-7-sulfamoyl-3-(2,2,2-trifluoroethylthiomethyl)benzo-1,2,4-thiadiazine 1,1-Dioxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 108164 [DBID]
NSC108164 [DBID]
P 2105 [DBID]
P-2105 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 586.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.6±32.9 °C
Index of Refraction: 1.567
Molar Refractivity: 85.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.75
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.56
ACD/KOC (pH 5.5): 86.34
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 75.93
Polar Surface Area: 160 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 260.2±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-011  (Modified Grain method)
    MP  (exp database):  206.5 deg C
    Subcooled liquid VP: 3.65E-009 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):  39.74
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -10.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3918
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4036  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6852  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5264
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0566
 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):  4.87E-007 Pa (3.65E-009 mm Hg)
  Log Koa (Koawin est  ): 11.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16 
       Octanol/air (Koa) model:  0.057 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.82 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.9321 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3448
      Log Koc:  3.538 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+009  hours   (7.745E+007 days)
    Half-Life from Model Lake : 2.028E+010  hours   (8.449E+008 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       0.00107         1.17         1000       
   Water     49.6            4.32e+003    1000       
   Soil      50.3            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr




                    

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