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Search term: PDYLKRWZXXTAQJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-Chloro-4-(2-fluoroethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide | C9H10ClFN2O2S

7-Chloro-4-(2-fluoroethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide

  • Molecular FormulaC9H10ClFN2O2S
  • Average mass264.704 Da
  • Monoisotopic mass264.013550 Da
  • ChemSpider ID9336496

More details:

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

1,1-Dioxyde de 7-chloro-4-(2-fluoroéthyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine [French] [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine, 7-chloro-4-(2-fluoroethyl)-3,4-dihydro-, 1,1-dioxide [ACD/Index Name]
7-Chlor-4-(2-fluorethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazin-1,1-dioxid [German] [ACD/IUPAC Name]
7-Chloro-4-(2-fluoroethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide [ACD/IUPAC Name]
2H-1,2,4-Benzothiadiazine,7-chloro-4-(2-fluoroethyl)-3,4-dihydro-,1,1-dioxide
7-Chloro-4-(2-Fluoroethyl)-2,3-Dihydro-1,2,4-Benzothiadiazine 1,1-Dioxide
7-CHLORO-4-(2-FLUOROETHYL)-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-1,1-DIOXIDE
7-chloro-4-(2-fluoroethyl)-3,4-dihydro-2H-benzo[e][1,2,4]thiadiazine 1,1-dioxide
7M6
860638-96-6 [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: 440.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 220.0±31.5 °C
Index of Refraction: 1.561
Molar Refractivity: 59.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.78
ACD/BCF (pH 5.5): 13.24
ACD/KOC (pH 5.5): 221.11
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.49
ACD/KOC (pH 7.4): 208.50
Polar Surface Area: 58 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 184.9±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) =  0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-006  (Modified Grain method)
    Subcooled liquid VP: 5.24E-005 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):  9.308e+004
       log Kow used: 0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9778e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.39  (KowWin est)
  Log Kaw used:  -4.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3049
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0046
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5420
 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):  0.00699 Pa (5.24E-005 mm Hg)
  Log Koa (Koawin est  ): 4.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000429 
       Octanol/air (Koa) model:  6.85E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0153 
       Mackay model           :  0.0332 
       Octanol/air (Koa) model:  5.48E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7010 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1048
      Log Koc:  3.020 

 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: 0.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      444.7  hours   (18.53 days)
    Half-Life from Model Lake :       4988  hours   (207.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.131           1.55         1000       
   Water     56.4            1.44e+003    1000       
   Soil      43.3            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 650 hr

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