ChemSpider 2D Image | Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate | C10H14N2O2S

Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

  • Molecular FormulaC10H14N2O2S
  • Average mass226.295 Da
  • Monoisotopic mass226.077591 Da
  • ChemSpider ID10697844

More details:

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

1019108-35-0 [RN]
2-Amino-4,5,6,7-tétrahydro-1,3-benzothiazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Benzothiazolecarboxylic acid, 2-amino-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
76263-11-1 [RN]
Ethyl 2-amino-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-4-carboxylat [German] [ACD/IUPAC Name]
[76263-11-1] [RN]
2-Amino-4-(ethoxycarbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
2-Amino-4,5,6,7-tetrahydrobenzothiazole-4-carboxylic acid ethyl ester
2-Amino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid ethyl ester
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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: 381.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.2±24.6 °C
Index of Refraction: 1.592
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 11.39
ACD/KOC (pH 5.5): 182.19
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.36
ACD/KOC (pH 7.4): 245.63
Polar Surface Area: 93 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 58.3±3.0 dyne/cm
Molar Volume: 175.4±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  143.2
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5099.8 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 :   4.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.516E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -9.781  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6896
   Biowin2 (Non-Linear Model)     :   0.9578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2488
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2334
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 12.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7763 E-12 cm3/molecule-sec
      Half-Life =     1.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.9
      Log Koc:  2.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.999E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.441  years  
  Kb Half-Life at pH 7:      24.406  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.416 (BCF = 26.09)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+008  hours   (9.061E+006 days)
    Half-Life from Model Lake : 2.372E+009  hours   (9.885E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       3.22e-005       33           1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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