ChemSpider 2D Image | Ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate | C15H19NO2S

Ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate

  • Molecular FormulaC15H19NO2S
  • Average mass277.382 Da
  • Monoisotopic mass277.113647 Da
  • ChemSpider ID3306437

More details:

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

2-Amino-6-(2-méthyl-2-propanyl)-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
438228-39-8 [RN]
Benzo[b]thiophene-3-carboxylic acid, 2-amino-6-(1,1-dimethylethyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-6-(2-methyl-2-propanyl)-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
ethyl 2-amino-6-(tert-butyl)benzo[b]thiophene-3-carboxylate
Ethyl 2-amino-6-tert-butyl-1-benzothiophene-3-carboxylate
Ethyl-2-amino-6-(2-methyl-2-propanyl)-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-Amino-6- tert -butyl-benzo[ b ]thiophene-3-carbo
2-Amino-6- tert -butyl-benzo[ b ]thiophene-3-carboxylic acid ethyl ester
2-amino-6-methylpyrimidine-4-thiol
More...

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

MFCD03075114 [DBID]
ZINC02506010 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 408.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.1±3.0 kJ/mol
    Flash Point: 200.9±27.3 °C
    Index of Refraction: 1.606
    Molar Refractivity: 81.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.69
    ACD/BCF (pH 5.5): 2147.32
    ACD/KOC (pH 5.5): 8444.15
    ACD/LogD (pH 7.4): 4.69
    ACD/BCF (pH 7.4): 2147.54
    ACD/KOC (pH 7.4): 8445.00
    Polar Surface Area: 81 Å2
    Polarizability: 32.3±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 236.4±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-007  (Modified Grain method)
    Subcooled liquid VP: 7.65E-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):  3.473
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.349 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 :   2.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.804E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -7.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3720
   Biowin2 (Non-Linear Model)     :   0.3821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2163
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1827
 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):  0.00102 Pa (7.65E-006 mm Hg)
  Log Koa (Koawin est  ): 11.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00294 
       Octanol/air (Koa) model:  0.055 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.096 
       Mackay model           :  0.19 
       Octanol/air (Koa) model:  0.815 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.5386 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.037E+004
      Log Koc:  4.016 

 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 = 2.617 (BCF = 414.2)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.373E+005  hours   (1.822E+004 days)
    Half-Life from Model Lake :  4.77E+006  hours   (1.988E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.0145          2.01         1000       
   Water     11.4            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  5.55            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement