ChemSpider 2D Image | Methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C11H15NO2S

Methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC11H15NO2S
  • Average mass225.307 Da
  • Monoisotopic mass225.082352 Da
  • ChemSpider ID2037270

More details:






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

2-Amino-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, methyl ester [ACD/Index Name]
Methyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
1623-92-3 [RN]
1-benzothiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, methyl ester
2-Amino-6-ethyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]-
2-Amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]-thiophene-3-carboxylic acid methyl ester
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00742183 [DBID]
BIM-0032823.P001 [DBID]
CBMicro_032793 [DBID]
MFCD01114962 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 398.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 194.6±27.9 °C
Index of Refraction: 1.583
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 252.68
ACD/KOC (pH 5.5): 1825.42
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 252.68
ACD/KOC (pH 7.4): 1825.44
Polar Surface Area: 81 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 185.9±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000447 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):  1672
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34823 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -4.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9683
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7949  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4913
   Biowin6 (MITI Non-Linear Model):   0.2318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7055
 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):  0.0596 Pa (0.000447 mm Hg)
  Log Koa (Koawin est  ): 7.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E-005 
       Octanol/air (Koa) model:  2.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.00401 
       Octanol/air (Koa) model:  0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.8656 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 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): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  637.4
      Log Koc:  2.804 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.368 (BCF = 23.32)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      746.3  hours   (31.1 days)
    Half-Life from Model Lake :       8267  hours   (344.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.83  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.128           1.2          1000       
   Water     26.6            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.254           3.24e+003    0          
     Persistence Time: 448 hr




                    

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