ChemSpider 2D Image | Isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C13H19NO2S

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

  • Molecular FormulaC13H19NO2S
  • Average mass253.361 Da
  • Monoisotopic mass253.113647 Da
  • ChemSpider ID2126340

More details:

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

1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo[b]thiophene-3-carboxylate
2-Amino-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid isopropyl ester
329222-97-1 [RN]
Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-methyl-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Isopropyl-2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
MFCD00783380 [MDL number]
2-AMINO-6-ME-4,5,6,7-4H-BENZO(B)THIOPHENE-3-CARBOXYLIC ACID ISOPROPYL ESTER
isopropyl 2-amino-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36932126 [DBID]
BAS 00483424 [DBID]
MLS000527030 [DBID]
SMR000117504 [DBID]
TimTec1_000626 [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: 412.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.3±28.7 °C
    Index of Refraction: 1.564
    Molar Refractivity: 71.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 4.25
    ACD/BCF (pH 5.5): 996.24
    ACD/KOC (pH 5.5): 4873.34
    ACD/LogD (pH 7.4): 4.25
    ACD/BCF (pH 7.4): 996.25
    ACD/KOC (pH 7.4): 4873.39
    Polar Surface Area: 81 Å2
    Polarizability: 28.3±0.5 10-24cm3
    Surface Tension: 43.6±3.0 dyne/cm
    Molar Volume: 219.3±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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000177 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):  196.8
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5534.1 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 :   2.08E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -4.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9549
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8039  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7544  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3576
   Biowin6 (MITI Non-Linear Model):   0.1102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4601
 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):  0.0236 Pa (0.000177 mm Hg)
  Log Koa (Koawin est  ): 7.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000127 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00457 
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.000897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.0866 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.879 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): 0.00732 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1817
      Log Koc:  3.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.469E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.952  years  
  Kb Half-Life at pH 7:     149.517  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.067 (BCF = 116.8)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      449.7  hours   (18.74 days)
    Half-Life from Model Lake :       5039  hours   (210 days)

 Removal In Wastewater Treatment:
    Total removal:              15.34  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           1.18         1000       
   Water     24.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  1.31            3.24e+003    0          
     Persistence Time: 464 hr

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