ChemSpider 2D Image | 2,4-Dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one | C9H7N3OS

2,4-Dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one

  • Molecular FormulaC9H7N3OS
  • Average mass205.236 Da
  • Monoisotopic mass205.030975 Da
  • ChemSpider ID112879

More details:






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

1H-[1,2,4]Triazolo[3,4-c][1,4]benzothiazin-1-one, 2,4-dihydro- [ACD/Index Name]
2,4-Dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-on [German] [ACD/IUPAC Name]
2,4-Dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one [ACD/IUPAC Name]
2,4-Dihydro-1H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one [French] [ACD/IUPAC Name]
98827-47-5 [RN]
1H-(1,2,4)Triazolo(3,4-c)(1,4)benzothiazin-1-one, 2,4-dihydro-
1-Oxo-2,4-dihydro(1,2,4)triazolo(3,4-c)(1,4)benzothiazine
2,4-Dihydro-1H-(1,2,4)triazolo(3,4-c)(1,4)benzothiazin-1-one
2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-1-one
6289-04-9 [RN]
More...

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

BRN 4807179 [DBID]
IDPH-791 [DBID]
ZINC00003946 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.844
Molar Refractivity: 55.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.66
ACD/KOC (pH 5.5): 40.76
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.79
Polar Surface Area: 70 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 76.3±7.0 dyne/cm
Molar Volume: 123.9±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  2517
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.186E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -8.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6498
   Biowin2 (Non-Linear Model)     :   0.5236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5516  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1542
   Biowin6 (MITI Non-Linear Model):   0.0640
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3344
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 10.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  0.00335 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5865 E-12 cm3/molecule-sec
      Half-Life =     0.608 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.4
      Log Koc:  2.448 

 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 = 0.394 (BCF = 2.477)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.781E+007  hours   (7.42E+005 days)
    Half-Life from Model Lake : 1.943E+008  hours   (8.095E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.000767        14.6         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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