ChemSpider 2D Image | Methyl 7-(4-chlorobenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate | C15H15ClN2O4S

Methyl 7-(4-chlorobenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate

  • Molecular FormulaC15H15ClN2O4S
  • Average mass354.809 Da
  • Monoisotopic mass354.044098 Da
  • ChemSpider ID3852543

More details:

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

3H-Thiazolo[3,4-a]pyrazine-3-carboxylic acid, 7-[(4-chlorophenyl)methyl]hexahydro-5,8-dioxo-, methyl ester [ACD/Index Name]
7-(4-Chlorobenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 7-(4-chlorobenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate [ACD/IUPAC Name]
Methyl-7-(4-chlorbenzyl)-5,8-dioxohexahydro[1,3]thiazolo[3,4-a]pyrazin-3-carboxylat [German] [ACD/IUPAC Name]
321574-49-6 [RN]
7-(4-chlorobenzyl)-5,8-diketo-1,3,6,8a-tetrahydrothiazolo[3,4-a]pyrazine-3-carboxylic acid methyl ester
methyl 7-[(4-chlorophenyl)methyl]-5,8-dioxo-hexahydro-1H-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
methyl 7-[(4-chlorophenyl)methyl]-5,8-dioxo-tetrahydro-[1,3]thiazolo[3,4-a]pyrazine-3-carboxylate
METHYL-7-(4-CHLOROBENZYL)-5,8-DIOXOHEXAHYDRO[1,3]THIAZOLO[3,4-A]PYRAZINE-3-CARBOXYLATE
MFCD00664242 [MDL number]

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

Bionet1_002130 [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: 600.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.8±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 87.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.31
    ACD/KOC (pH 5.5): 209.97
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.31
    ACD/KOC (pH 7.4): 209.97
    Polar Surface Area: 92 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 236.4±5.0 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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.7E-011  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  1169
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -8.675  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9907
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2403  (months      )
   Biowin4 (Primary Survey Model) :   3.8103  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.0419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1598
 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):  1.28E-006 Pa (9.59E-009 mm Hg)
  Log Koa (Koawin est  ): 9.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35 
       Octanol/air (Koa) model:  0.00075 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.0566 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4790 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.931 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1117
      Log Koc:  3.048 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.133E+007  hours   (8.888E+005 days)
    Half-Life from Model Lake : 2.327E+008  hours   (9.696E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0543          3.86         1000       
   Water     46.8            1.44e+003    1000       
   Soil      53.1            2.88e+003    1000       
   Sediment  0.0969          1.3e+004     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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