ChemSpider 2D Image | Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C16H17NO2S

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

  • Molecular FormulaC16H17NO2S
  • Average mass287.377 Da
  • Monoisotopic mass287.097992 Da
  • ChemSpider ID524526

More details:

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

119004-72-7 [RN]
2-Amino-6-phényl-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
2-AMINO-6-PHENYL-4,5,6,7-TETRAHYDRO-BENZO[B]THIOPHENE-3-CARBOXYLIC ACID METHYL ESTER
Benzo[b]thiophene-3-carboxylic acid, 2-amino-4,5,6,7-tetrahydro-6-phenyl-, methyl ester [ACD/Index Name]
Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
[119004-72-7] [RN]
2-Amino-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c]-pyridine-3-carboxylic acid methyl ester
2-Amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]-
2-Amino-6-phenyl-4,5,6,7-tetrahydrobenzo[b]-thiophene-3-carboxylic acid methyl ester
More...

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

BIM-0046829.P001 [DBID]
CBMicro_046764 [DBID]
MFCD01922029 [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: 472.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.6±3.0 kJ/mol
Flash Point: 239.6±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 81.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.60
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1724.07
ACD/KOC (pH 5.5): 7216.42
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1724.08
ACD/KOC (pH 7.4): 7216.48
Polar Surface Area: 81 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 230.1±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  68.87
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  561.76 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 :   7.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.878E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1215
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6759  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.1174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4053
 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):  0.00105 Pa (7.85E-006 mm Hg)
  Log Koa (Koawin est  ): 9.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.000664 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0938 
       Mackay model           :  0.187 
       Octanol/air (Koa) model:  0.0504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3243 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+004
      Log Koc:  4.172 

 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 = 2.305 (BCF = 201.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.381E+004  hours   (575.2 days)
    Half-Life from Model Lake : 1.508E+005  hours   (6281 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0468          1.18         1000       
   Water     16.8            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  3.13            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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