ChemSpider 2D Image | Ethyl 2-amino-1-benzothiophene-3-carboxylate | C11H11NO2S

Ethyl 2-amino-1-benzothiophene-3-carboxylate

  • Molecular FormulaC11H11NO2S
  • Average mass221.275 Da
  • Monoisotopic mass221.051056 Da
  • ChemSpider ID609528

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

2-Amino-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
7311-95-7 [RN]
Benzo[b]thiophene-3-carboxylic acid, 2-amino-, ethyl ester [ACD/Index Name]
Ethyl 2-amino-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-amino-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
Ethyl-2-amino-benzo(b)thiophene-3-carboxylate
180994-87-0 [RN]
2-Amino-1-benzothiophene-3-carboxylic acid ethyl ester
2-Amino-benzo[b]thiophene-3-carboxylic acid
2-Amino-benzo[B]thiophene-3-carboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
IFLab1_000972 [DBID]
ZINC00078114 [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: 373.4±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.6±22.3 °C
    Index of Refraction: 1.666
    Molar Refractivity: 63.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.13
    ACD/LogD (pH 5.5): 3.29
    ACD/BCF (pH 5.5): 187.39
    ACD/KOC (pH 5.5): 1473.76
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.40
    ACD/KOC (pH 7.4): 1473.84
    Polar Surface Area: 81 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 169.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-006  (Modified Grain method)
    Subcooled liquid VP: 5.29E-005 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):  303.2
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  858.55 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 :   8.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5826
   Biowin2 (Non-Linear Model)     :   0.8848
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7154  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3226
   Biowin6 (MITI Non-Linear Model):   0.1528
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2948
 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):  0.00705 Pa (5.29E-005 mm Hg)
  Log Koa (Koawin est  ): 9.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000425 
       Octanol/air (Koa) model:  0.00175 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0151 
       Mackay model           :  0.0329 
       Octanol/air (Koa) model:  0.123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.7807 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.629 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.024 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1453
      Log Koc:  3.162 

 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 = 1.147 (BCF = 14.02)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+006  hours   (4.2E+004 days)
    Half-Life from Model Lake :   1.1E+007  hours   (4.582E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.00712         3.26         1000       
   Water     17.4            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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