ChemSpider 2D Image | Dimethyl 5-amino-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate | C11H12N2O5S

Dimethyl 5-amino-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

  • Molecular FormulaC11H12N2O5S
  • Average mass284.288 Da
  • Monoisotopic mass284.046692 Da
  • ChemSpider ID657082

More details:






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

5-Amino-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate de diméthyle [French] [ACD/IUPAC Name]
7H-Thiazolo[3,2-a]pyridine-6,8-dicarboxylic acid, 5-amino-2,3-dihydro-3-oxo-, dimethyl ester [ACD/Index Name]
Dimethyl 5-amino-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate [ACD/IUPAC Name]
Dimethyl-5-amino-3-oxo-2,3-dihydro-7H-[1,3]thiazolo[3,2-a]pyridin-6,8-dicarboxylat [German] [ACD/IUPAC Name]
461438-77-7 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
dimethyl 5-amino-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

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

ZINC00201399 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 517.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 266.8±30.1 °C
Index of Refraction: 1.638
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.57
ACD/LogD (pH 5.5): 0.37
ACD/BCF (pH 5.5): 1.13
ACD/KOC (pH 5.5): 37.97
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.14
Polar Surface Area: 124 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 186.8±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 4.06E-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):  452.9
       log Kow used: 0.25 (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:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.313E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3245
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8216  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1442  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7540
   Biowin6 (MITI Non-Linear Model):   0.5803
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3900
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000541 Pa (4.06E-006 mm Hg)
  Log Koa (Koawin est  ): 11.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.0938 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.167 
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.4261 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.237 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.13
      Log Koc:  1.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.673E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.532  years  
  Kb Half-Life at pH 7:      25.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.659E+009  hours   (3.608E+008 days)
    Half-Life from Model Lake : 9.447E+010  hours   (3.936E+009 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       3.32e-006       1.02         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr




                    

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