ChemSpider 2D Image | 2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide | C11H16N2OS

2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

  • Molecular FormulaC11H16N2OS
  • Average mass224.322 Da
  • Monoisotopic mass224.098328 Da
  • ChemSpider ID2137270

More details:

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

2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide [ACD/IUPAC Name]
2-Amino-6-éthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxamide [French] [ACD/IUPAC Name]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid amide
328270-02-6 [RN]
Benzo[b]thiophene-3-carboxamide, 2-amino-6-ethyl-4,5,6,7-tetrahydro- [ACD/Index Name]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[ b ]thiop
2-Amino-6-ethyl-4,5,6,7-tetrahydro-benzo[ b ]thiophene-3-carboxylic acid amide
2-amino-6-ethyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
AC1MEVPR
More...

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

MFCD01335773 [DBID]
AK-968/11843108 [DBID]
BAS 00750819 [DBID]
MLS000526235 [DBID]
SMR000116709 [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: 349.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.4±27.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 51.43
    ACD/KOC (pH 5.5): 584.12
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 51.44
    ACD/KOC (pH 7.4): 584.18
    Polar Surface Area: 97 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 54.6±3.0 dyne/cm
    Molar Volume: 184.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
    Subcooled liquid VP: 7.37E-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):  1295
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9611e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.789E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -8.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0047
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6737  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7728  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3261
   Biowin6 (MITI Non-Linear Model):   0.0895
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0713
 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):  0.000983 Pa (7.37E-006 mm Hg)
  Log Koa (Koawin est  ): 10.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.00262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0993 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.4719 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.876 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2005
      Log Koc:  3.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.564 (BCF = 3.662)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.769E+006  hours   (3.654E+005 days)
    Half-Life from Model Lake : 9.566E+007  hours   (3.986E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.00123         1.18         1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement