ChemSpider 2D Image | Diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate | C9H12N2O4S

Diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate

  • Molecular FormulaC9H12N2O4S
  • Average mass244.268 Da
  • Monoisotopic mass244.051773 Da
  • ChemSpider ID197036

More details:

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

2-Amino-1,3-thiazole-4,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
4,5-Thiazoledicarboxylic acid, 2-amino-, diethyl ester [ACD/Index Name]
Diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-amino-1,3-thiazol-4,5-dicarboxylat [German] [ACD/IUPAC Name]
4,5-diethyl 2-amino-1,3-thiazole-4,5-dicarboxylate
4,5-Thiazoledicarboxylicacid, 2-amino-, 4,5-diethyl ester
5445-93-2 [RN]
6307-15-9 [RN]
diethyl 2-imino-2,3-dihydrothiazole-4,5-dicarboxylate
Ethyl 2-aminothiazole-4,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_008462 [DBID]
MLS000104584 [DBID]
NSC17136 [DBID]
SMR000054517 [DBID]
ZINC00198379 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 356.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 169.7±22.3 °C
Index of Refraction: 1.566
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.86
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.94
ACD/KOC (pH 5.5): 139.24
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.94
ACD/KOC (pH 7.4): 139.24
Polar Surface Area: 120 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 183.2±3.0 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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  1390
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6939e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.480E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -11.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7459
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8449  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6149
   Biowin6 (MITI Non-Linear Model):   0.5094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7948
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 12.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  1.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7234 E-12 cm3/molecule-sec
      Half-Life =     2.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.174 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.51
      Log Koc:  1.267 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.439 (BCF = 2.745)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.234E+009  hours   (3.847E+008 days)
    Half-Life from Model Lake : 1.007E+011  hours   (4.197E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.09e-006       54.3         1000       
   Water     29.4            360          1000       
   Soil      70.6            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 650 hr

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