ChemSpider 2D Image | 3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one | C19H23N3O2S

3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one

  • Molecular FormulaC19H23N3O2S
  • Average mass357.470 Da
  • Monoisotopic mass357.151093 Da
  • ChemSpider ID140254

More details:

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

3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-on [German] [ACD/IUPAC Name]
3-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one [ACD/IUPAC Name]
3-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-7-one [French] [ACD/IUPAC Name]
7H-Thiazolo[3,2-b][1,2,4]triazin-7-one, 3-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]- [ACD/Index Name]
118788-41-3 [RN]
13908-82-2 [RN]
3-(3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)-7H-thiazolo(3,2-b)(1,2,4)triazin-7-one
3-(3,5-Di-t-butyl-4-hydroxyphenyl)-7H-thiazolo(3,2-b)(1,2,4)triazin-7-one
3-(3,5-DI-TERT-BUTYL-4-HYDROXYPHENYL)-7H-[1,3]THIAZOLO[3,2-B][1,2,4]TRIAZIN-7-ONE
3-(3,5-Di-tert-butyl-4-hydroxyphenyl)-7H-thiazolo[3,2-b][1,2,4]triazin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Hwa 131 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 464.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 234.5±31.5 °C
Index of Refraction: 1.627
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1309.70
ACD/KOC (pH 5.5): 5927.49
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1309.68
ACD/KOC (pH 7.4): 5927.40
Polar Surface Area: 91 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 287.7±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-009 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):  48.77
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  189.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.019E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -12.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3253
   Biowin2 (Non-Linear Model)     :   0.0099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0413  (months      )
   Biowin4 (Primary Survey Model) :   3.0648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1143
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4540
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 15.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5642 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.018E+006
      Log Koc:  6.480 

 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 = 1.229 (BCF = 16.95)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.984E+010  hours   (2.493E+009 days)
    Half-Life from Model Lake : 6.528E+011  hours   (2.72E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       3.66e-005       3.12         1000       
   Water     10.3            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.32            1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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