ChemSpider 2D Image | Ethyl 5-amino-1,3-thiazole-4-carboxylate | C6H8N2O2S

Ethyl 5-amino-1,3-thiazole-4-carboxylate

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID10558702

More details:

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

18903-18-9 [RN]
4-Thiazolecarboxylic acid, 5-amino-, ethyl ester [ACD/Index Name]
5-Amino-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-amino-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-5-amino-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
1-NAPHTHYLTRIETHOXYSILANE
4-Thiazolecarboxylic acid? 5-amino-? ethyl ester
5-Aminothiazole-4-carboxylic acid ethyl ester
5-Amino-thiazole-4-carboxylic acid ethyl ester
5-AMINOTHIAZOLE-4-CARBOXYLICACIDETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 300.7±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±3.0 kJ/mol
    Flash Point: 135.6±22.3 °C
    Index of Refraction: 1.588
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 0.99
    ACD/BCF (pH 5.5): 3.30
    ACD/KOC (pH 5.5): 81.86
    ACD/LogD (pH 7.4): 0.99
    ACD/BCF (pH 7.4): 3.30
    ACD/KOC (pH 7.4): 81.88
    Polar Surface Area: 93 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 128.8±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) =  0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000555  (Modified Grain method)
    Subcooled liquid VP: 0.00258 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):  2.722e+004
       log Kow used: 0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7471e+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 :   1.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.620E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.40  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6060
   Biowin2 (Non-Linear Model)     :   0.9391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8239  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4439
   Biowin6 (MITI Non-Linear Model):   0.3415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5811
 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):  0.344 Pa (0.00258 mm Hg)
  Log Koa (Koawin est  ): 9.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.0942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4031 E-12 cm3/molecule-sec
      Half-Life =     4.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.42
      Log Koc:  1.331 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.623E+007  hours   (2.76E+006 days)
    Half-Life from Model Lake : 7.225E+008  hours   (3.011E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000269        107          1000       
   Water     37.7            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 588 hr

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