ChemSpider 2D Image | 4-(2-Chloro-4-fluorobenzyl)-2-(3,4-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide | C22H18ClFN2O3S

4-(2-Chloro-4-fluorobenzyl)-2-(3,4-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide

  • Molecular FormulaC22H18ClFN2O3S
  • Average mass444.906 Da
  • Monoisotopic mass444.071075 Da
  • ChemSpider ID18473850

More details:

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

1,1-Dioxyde de 4-(2-chloro-4-fluorobenzyl)-2-(3,4-diméthylphényl)-2H-1,2,4-benzothiadiazin-3(4H)-one [French] [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazin-3(4H)-one, 4-[(2-chloro-4-fluorophenyl)methyl]-2-(3,4-dimethylphenyl)-, 1,1-dioxide [ACD/Index Name]
4-(2-Chlor-4-fluorbenzyl)-2-(3,4-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-on-1,1-dioxid [German] [ACD/IUPAC Name]
4-(2-Chloro-4-fluorobenzyl)-2-(3,4-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide [ACD/IUPAC Name]
2-(3,4-dimethylphenyl)-4-[(2-chloro-4-fluorophenyl)methyl]benzo[e]1,2,4-thiadiazaperhydroine-1,1,3-trione
4-(2-chloro-4-fluorobenzyl)-2-(3,4-dimethylphenyl)-1λ6,2,4-benzothiadiazine-1,1,3(2H,4H)-trione
4-(2-chloro-4-fluorobenzyl)-2-(3,4-dimethylphenyl)-2H-benzo[e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
4-[(2-chloro-4-fluorophenyl)methyl]-2-(3,4-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
4-[(2-chloro-4-fluorophenyl)methyl]-2-(3,4-dimethylphenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-1,1,3-trione
893789-31-6 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.8±3.0 kJ/mol
Flash Point: 328.2±34.3 °C
Index of Refraction: 1.652
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1388.20
ACD/KOC (pH 5.5): 6179.68
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1388.20
ACD/KOC (pH 7.4): 6179.68
Polar Surface Area: 66 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 312.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 3.46E-010 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):  0.00963
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010498 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.146E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3473
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4527  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9169  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4785
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2714
 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):  4.61E-008 Pa (3.46E-010 mm Hg)
  Log Koa (Koawin est  ): 13.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65 
       Octanol/air (Koa) model:  7.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.5849 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.808E+005
      Log Koc:  5.448 

 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 = 4.008 (BCF = 1.019e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+006  hours   (5.146E+004 days)
    Half-Life from Model Lake : 1.347E+007  hours   (5.613E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.0197          5.28         1000       
   Water     1.35            4.32e+003    1000       
   Soil      48.9            8.64e+003    1000       
   Sediment  49.8            3.89e+004    0          
     Persistence Time: 9.85e+003 hr

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