InChI=1/C6H5N3OS/c10-5-2-11-6-4(9-5)1-7-3-8-6/h1-3,9-10H

Inherent Properties, Identifiers and References

ChemSpider ID:	219539
Empirical Formula:	C₆H₅N₃OS
Molecular Weight:	167.1884
Nominal Mass:	167 Da
Average Mass:	167.1884 Da
Monoisotopic Mass:	167.015332 Da

Systematic Name:

5H-pyrimido[4,5-b][1,4]thiazin-6-ol

SMILES:

n2cnc1S/C=C(/O)Nc1c2 Copy

InChI:

InChI=1/C6H5N3OS/c10-5-2-11-6-4(9-5)1-7-3-8-6/h1-3,9-10H Copy

InChIKey:

AAZQVGVMOIHDHJ-UHFFFAOYAO

Std. InChI:

InChI=1S/C6H5N3OS/c10-5-2-11-6-4(9-5)1-7-3-8-6/h1-3,9-10H Copy

Std. InChIKey:

AAZQVGVMOIHDHJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

ACD/Labs
EPI Summary
NMRShiftDB

ACD/LogP:	-2.02	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	1	Polar Surface Area:	63.55 Å²
Index of Refraction:	1.734	Molar Refractivity:	42.69 cm³
Molar Volume:	106.4 cm³	Polarizability:	16.92 10^-24cm³
Surface Tension:	86.8 dyne/cm	Density:	1.569 g/cm³
Flash Point:	148.7 °C	Enthalpy of Vaporization:	59.54 kJ/mol
Boiling Point:	322.2 °C at 760 mmHg	Vapour Pressure:	0.000117 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-007  (Modified Grain method)
    Subcooled liquid VP: 9.01E-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):  2.01e+005
       log Kow used: -0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8624e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.59  (KowWin est)
  Log Kaw used:  -8.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5929
   Biowin2 (Non-Linear Model)     :   0.4614
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8547  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6276  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2408
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4266
 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):  0.0012 Pa (9.01E-006 mm Hg)
  Log Koa (Koawin est  ): 8.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  5.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.00424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.3704 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.318 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.61E+007  hours   (1.088E+006 days)
    Half-Life from Model Lake : 2.848E+008  hours   (1.187E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000753        4.5          1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

SimBioSys LASSO