ChemSpider 2D Image | 7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide | C10H12ClN3O2S

7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide

  • Molecular FormulaC10H12ClN3O2S
  • Average mass273.739 Da
  • Monoisotopic mass273.033875 Da
  • ChemSpider ID9952767

More details:

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

1,1-Dioxyde de 7-chloro-N-isopropyl-4H-1,2,4-benzothiadiazin-3-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Benzothiadiazin-3-amine, 7-chloro-N-(1-methylethyl)-, 1,1-dioxide [ACD/Index Name]
7-Chlor-N-isopropyl-4H-1,2,4-benzothiadiazin-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
7-chloro-3-isopropylamino-4H-1,2,4-benzothiadiazine 1,1-dioxide
7-chloro-N-(propan-2-yl)-4H-1,2,4-benzothiadiazin-3-amine 1,1-dioxide
7-Chloro-N-isopropyl-4H-1,2,4-benzothiadiazin-3-amine 1,1-dioxide [ACD/IUPAC Name]
(7-Chloro-1,1-dioxo-1,4-dihydro-1λ*6*-benzo[1,2,4]thiadiazin-3-yl)-isopropyl-amine
(7-chloro-1,1-dioxo-1,4-dihydro-benzo[1,2,4]thiadiazin-3-yl)-isopropyl-amine
CHEMBL112668

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

Density: 1.5±0.1 g/cm3
Boiling Point: 435.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±29.3 °C
Index of Refraction: 1.669
Molar Refractivity: 66.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 123.07
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.79
ACD/KOC (pH 7.4): 122.07
Polar Surface Area: 79 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 54.4±7.0 dyne/cm
Molar Volume: 178.6±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-009  (Modified Grain method)
    Subcooled liquid VP: 1.96E-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):  4300
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0001e+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 :   1.36E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.555E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -8.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.965
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5058
   Biowin2 (Non-Linear Model)     :   0.0612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1324
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2759
 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):  2.61E-005 Pa (1.96E-007 mm Hg)
  Log Koa (Koawin est  ): 8.965
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.000226 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.806 
       Mackay model           :  0.902 
       Octanol/air (Koa) model:  0.0178 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.8893 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 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): 0.854 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1587
      Log Koc:  3.201 

 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: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.123E+006  hours   (2.968E+005 days)
    Half-Life from Model Lake :  7.77E+007  hours   (3.238E+006 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       0.0109          1.15         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 941 hr

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