ChemSpider 2D Image | (5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate | C17H16N2O6S

(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate

  • Molecular FormulaC17H16N2O6S
  • Average mass376.384 Da
  • Monoisotopic mass376.072906 Da
  • ChemSpider ID1967099

More details:

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

(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3,4,5-trimethoxybenzoate [ACD/IUPAC Name]
(5-Oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-3,4,5-trimethoxybenzoat [German] [ACD/IUPAC Name]
3,4,5-Triméthoxybenzoate de (5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3,4,5-trimethoxy-, (5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-yl)methyl ester [ACD/Index Name]
3,4,5-Trimethoxy-benzoic acid 5-oxo-5H-thiazolo[3,2-a]pyrimidin-7-ylmethyl ester

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

ZINC03537783 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 496.1±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.4±3.0 kJ/mol
Flash Point: 253.9±26.8 °C
Index of Refraction: 1.623
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 77.64
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 77.64
Polar Surface Area: 112 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 268.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-011  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  311.4
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.468E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -15.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3484
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9705  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7341
   Biowin6 (MITI Non-Linear Model):   0.4436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3500
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1361 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4472
      Log Koc:  3.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.628E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.110  days   
  Kb Half-Life at pH 7:     221.097  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.326 (BCF = 2.12)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.75E+014  hours   (1.146E+013 days)
    Half-Life from Model Lake :     3E+015  hours   (1.25E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.79e-009       2.1          1000       
   Water     36              900          1000       
   Soil      63.9            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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