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ChemSpider 2D Image | Ethyl 2-amino-4-thiazolecarboxylate | C6H8N2O2S

Ethyl 2-amino-4-thiazolecarboxylate

  • Molecular FormulaC6H8N2O2S
  • Average mass172.205 Da
  • Monoisotopic mass172.030655 Da
  • ChemSpider ID65971

More details:






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

2-Amino-1,3-thiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Thiazolecarboxylic acid, 2-amino-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-1,3-thiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-amino-4-thiazolecarboxylate
Ethyl 2-aminothiazole-4-carboxylate
Ethyl-2-amino-1,3-thiazol-4-carboxylat [German] [ACD/IUPAC Name]
[5398-36-7]
127942-30-7 [RN]
191595-63-8 [RN]
2-Amino-1,3-thiazole-4-carboxylicacid ethyl ester
More...

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

AI3-18592 [DBID]
AIDS073075 [DBID]
AIDS-073075 [DBID]
BAS 00084455 [DBID]
MFCD00619079 [DBID]
NSC 43547 [DBID]
NSC 4464 [DBID]
NSC43547 [DBID]
NSC4464 [DBID]
SDCCGMLS-0065431.P001 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 308.0±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±20.4 °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: 0.89
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.82
ACD/KOC (pH 5.5): 73.13
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.83
ACD/KOC (pH 7.4): 73.22
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) =  1.15

 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):  6228
       log Kow used: 1.15 (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]:  2.019E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -9.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      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  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-006 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000315 
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1801 E-12 cm3/molecule-sec
      Half-Life =     4.906 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.875 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    :  20.98
      Log Koc:  1.322 

 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 = 0.187 (BCF = 1.539)
       log Kow used: 1.15 (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:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000255        118          1000       
   Water     33.2            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr




                    

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