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Search term: C14H17N3O4S (Found by molecular formula)
ChemSpider 2D Image | 7,7-Bis(hydroxymethyl)-3-(4-methoxyphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one | C14H17N3O4S

7,7-Bis(hydroxymethyl)-3-(4-methoxyphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one

  • Molecular FormulaC14H17N3O4S
  • Average mass323.367 Da
  • Monoisotopic mass323.093964 Da
  • ChemSpider ID1037174

More details:

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

2H-Thiazolo[3,2-a]-1,3,5-triazin-6(7H)-one, 3,4-dihydro-7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)- [ACD/Index Name]
7,7-Bis(hydroxymethyl)-3-(4-methoxyphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-on [German] [ACD/IUPAC Name]
7,7-Bis(hydroxymethyl)-3-(4-methoxyphenyl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [ACD/IUPAC Name]
7,7-Bis(hydroxyméthyl)-3-(4-méthoxyphényl)-3,4-dihydro-2H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6(7H)-one [French] [ACD/IUPAC Name]
303207-14-9 [RN]
7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2H,3H,4H,6H,7H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2H,4H-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
7,7-Bis-hydroxymethyl-3-(4-methoxy-phenyl)-3,4-dihydro-2H-thiazolo[3,2-a][1,3,5]triazin-6-one
AC1LO62S
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/14751003 [DBID]
BIM-0001771.P001 [DBID]
CBMicro_001719 [DBID]
EU-0007299 [DBID]
ZINC01016464 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 561.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 293.7±32.9 °C
    Index of Refraction: 1.689
    Molar Refractivity: 82.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.09
    ACD/LogD (pH 5.5): -0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 11.12
    ACD/LogD (pH 7.4): -0.61
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.12
    Polar Surface Area: 111 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 64.1±7.0 dyne/cm
    Molar Volume: 216.1±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-013  (Modified Grain method)
    Subcooled liquid VP: 1.46E-011 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):  299.4
       log Kow used: 0.19 (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:
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.634E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -14.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8639
   Biowin2 (Non-Linear Model)     :   0.8383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2253  (months      )
   Biowin4 (Primary Survey Model) :   3.4812  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5486
   Biowin6 (MITI Non-Linear Model):   0.2312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3467
 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):  1.95E-009 Pa (1.46E-011 mm Hg)
  Log Koa (Koawin est  ): 14.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+003 
       Octanol/air (Koa) model:  137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.3784 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (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: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.553E+013  hours   (6.47E+011 days)
    Half-Life from Model Lake : 1.694E+014  hours   (7.058E+012 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       6.91e-005       1.25         1000       
   Water     48.4            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  0.0955          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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