ChemSpider 2D Image | 8,9-Dihydro-7H-[1,2,3]triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-one | C7H7N5OS

8,9-Dihydro-7H-[1,2,3]triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-one

  • Molecular FormulaC7H7N5OS
  • Average mass209.228 Da
  • Monoisotopic mass209.037125 Da
  • ChemSpider ID112772

More details:

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

7H-1,2,3-Triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-one, 8,9-dihydro- [ACD/Index Name]
8,9-Dihydro-7H-[1,2,3]triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-on [German] [ACD/IUPAC Name]
8,9-Dihydro-7H-[1,2,3]triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-one [ACD/IUPAC Name]
8,9-Dihydro-7H-[1,2,3]triazolo[4',5':4,5]pyrimido[6,1-b][1,3]thiazin-5(1H)-one [French] [ACD/IUPAC Name]
146404-37-7 [RN]
7,8-Dihydro-3H,6H-9-thia-1,2,3,4,5a-pentaaza-cyclopenta[a]naphthalen-5-one
7H-1,2,3-Triazolo(4',5':4,5)pyrimido(6,1-b)(1,3)thiazin-5(1H)-one, 8,9-dihydro-
7H-8,9-Dihydro-(1,2,3)triazolo(4',5'-4,5)pyrimido(6,1-b)(1,3)thiazine-5(1H)-one
9H-7,8-Dihydro-(1,2,3)triazolo(4',5'-4,5)pyrimido(6,1-b)(1,3)thiazine-5(3H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL315969/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.1±0.1 g/cm3
Boiling Point: 321.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.3±30.7 °C
Index of Refraction: 2.042
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.95
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.95
Polar Surface Area: 95 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 111.2±7.0 dyne/cm
Molar Volume: 101.2±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) =  -1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14E-007  (Modified Grain method)
    Subcooled liquid VP: 1.31E-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):  8.095e+004
       log Kow used: -1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.91  (KowWin est)
  Log Kaw used:  -9.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6475
   Biowin2 (Non-Linear Model)     :   0.5058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.0555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4760
 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):  0.00175 Pa (1.31E-005 mm Hg)
  Log Koa (Koawin est  ): 7.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00172 
       Octanol/air (Koa) model:  9.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0584 
       Mackay model           :  0.121 
       Octanol/air (Koa) model:  0.000763 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8780 E-12 cm3/molecule-sec
      Half-Life =     0.598 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0896 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8835
      Log Koc:  3.946 

 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: -1.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+008  hours   (4.576E+006 days)
    Half-Life from Model Lake : 1.198E+009  hours   (4.992E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000117        14.4         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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