ChemSpider 2D Image | 7-Chloro-2-methyl-5-phenyl-5lambda~4~-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine 5-oxide | C15H11ClN4OS

7-Chloro-2-methyl-5-phenyl-5λ4-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine 5-oxide

  • Molecular FormulaC15H11ClN4OS
  • Average mass330.792 Da
  • Monoisotopic mass330.034210 Da
  • ChemSpider ID113828

More details:






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

5-Oxyde de 7-chloro-2-méthyl-5-phényl-4-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine [French] [ACD/IUPAC Name]
4-[1,2,4]Triazolo[5,1-c][1,2,4]benzothiadiazine, 7-chloro-2-methyl-5-phenyl-, 5-oxide [ACD/Index Name]
7-Chlor-2-methyl-5-phenyl-5λ4-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazin-5-oxid [German] [ACD/IUPAC Name]
7-Chloro-2-methyl-5-phenyl-5λ4-[1,2,4]triazolo[5,1-c][1,2,4]benzothiadiazine 5-oxide [ACD/IUPAC Name]
103541-73-7 [RN]
5L4-[1,2,4]TRIAZOLO[5,1-C][1,2,4]BENZOTHIADIAZINE,7-CHLORO-2-METHYL-5-PHENYL-, 5-OXIDE (9CI)
5-λ4-(1,2,4)Triazolo(5,1-c)(1,2,4)benzothiadiazine, 7-chloro-2-methyl-5-phenyl-, 5-oxide
7-Chloro-2-methyl-5-phenyl-(1,2,4)triazolo(5,1-c)(1,2,4)benzothiadiazine-5-oxide

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

Goe 4962 [DBID]
Goe-4962 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.747
Molar Refractivity: 87.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 60 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 216.4±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  29.49
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.096E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6614
   Biowin2 (Non-Linear Model)     :   0.2377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2421  (months      )
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1698
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0299
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.9556 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.178 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.215830 E-17 cm3/molecule-sec
      Half-Life =     0.517 Days (at 7E11 mol/cm3)
      Half-Life =     12.412 Hrs
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.349E+005
      Log Koc:  5.130 

 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 = 1.498 (BCF = 31.47)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-011 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.081E+007  hours   (2.117E+006 days)
    Half-Life from Model Lake : 5.543E+008  hours   (2.309E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00132         1.98         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.207           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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