ChemSpider 2D Image | 3-(chloromethyl)-2H-1,2,4-benzothiadiazine-1,1-dione | C8H7ClN2O2S

3-(chloromethyl)-2H-1,2,4-benzothiadiazine-1,1-dione

  • Molecular FormulaC8H7ClN2O2S
  • Average mass230.671 Da
  • Monoisotopic mass229.991669 Da
  • ChemSpider ID3345077

More details:

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

1,1-Dioxyde de 3-(chlorométhyl)-4H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
3-(Chlormethyl)-4H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
3-(chloromethyl)-2H-1,2,4-benzothiadiazine-1,1-dione
3-(Chloromethyl)-4H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
37162-65-5 [RN]
4H-1,2,4-Benzothiadiazine, 3-(chloromethyl)-, 1,1-dioxide [ACD/Index Name]
2H-1,2,4-Benzothiadiazine, 3-(chloromethyl)-, 1,1-dioxide
3-(chloromethyl)-2H-1
3-(chloromethyl)-2H-1??,2,4-benzothiadiazine-1,1-dione
3-(CHLOROMETHYL)-2H-1λ(6),2,4-BENZOTHIADIAZINE-1,1-DIONE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 408.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 200.8±29.3 °C
    Index of Refraction: 1.690
    Molar Refractivity: 54.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 54.03
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.58
    ACD/KOC (pH 7.4): 46.02
    Polar Surface Area: 67 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 62.5±7.0 dyne/cm
    Molar Volume: 143.4±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-008  (Modified Grain method)
    Subcooled liquid VP: 6.1E-007 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):  8455
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.408 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.667E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -5.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2926
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0484
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1879
 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):  8.13E-005 Pa (6.1E-007 mm Hg)
  Log Koa (Koawin est  ): 6.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0369 
       Octanol/air (Koa) model:  8.22E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.571 
       Mackay model           :  0.747 
       Octanol/air (Koa) model:  6.58E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5567 E-12 cm3/molecule-sec
      Half-Life =     1.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.2
      Log Koc:  2.349 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+004  hours   (1137 days)
    Half-Life from Model Lake : 2.977E+005  hours   (1.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.523           26.9         1000       
   Water     46              900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0923          8.1e+003     0          
     Persistence Time: 828 hr

    Click to predict properties on the Chemicalize site


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