ChemSpider 2D Image | 3-Chloro-4-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide | C8H7ClN2O2S

3-Chloro-4-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID171975

More details:

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

1,1-Dioxyde de 3-chloro-4-méthyl-4H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
3-Chlor-4-methyl-4H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
3-Chloro-4-methyl-4H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
4H-1,2,4-Benzothiadiazine, 3-chloro-4-methyl-, 1,1-dioxide [ACD/Index Name]
107089-76-9 [RN]
3-chloro-4-methyl-1λ6,2,4-benzothiadiazine-1,1(4H)-dione
3-CHLORO-4-METHYL-1λ6,2,4-BENZOTHIADIAZINE-1,1(4H)-DIONE
3-chloro-4-methyl-4H-1λ6,2,4-benzothiadiazine-1,1-dione
MFCD01762902 [MDL number]

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

AIDS129990 [DBID]
AIDS-129990 [DBID]
BRN 4435764 [DBID]
NCI60_003487 [DBID]
NCIMech_000421 [DBID]
NSC 373853 [DBID]
NSC373853 [DBID]
ZINC01385232 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 387.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.1±23.2 °C
Index of Refraction: 1.670
Molar Refractivity: 55.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 3.28
ACD/KOC (pH 5.5): 81.52
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 3.28
ACD/KOC (pH 7.4): 81.52
Polar Surface Area: 58 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 57.9±7.0 dyne/cm
Molar Volume: 148.6±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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000149 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):  7570
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.113 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.012E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -4.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.387
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.1072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0603
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3601
 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):  0.0199 Pa (0.000149 mm Hg)
  Log Koa (Koawin est  ): 5.387
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000151 
       Octanol/air (Koa) model:  5.98E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00542 
       Mackay model           :  0.0119 
       Octanol/air (Koa) model:  4.79E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5977 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00868 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.5
      Log Koc:  2.166 

 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: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1769  hours   (73.72 days)
    Half-Life from Model Lake : 1.943E+004  hours   (809.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.606           7.87         1000       
   Water     51.4            900          1000       
   Soil      47.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 592 hr

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