ChemSpider 2D Image | 5-{[3-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acid | C16H21NO5S

5-{[3-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acid

  • Molecular FormulaC16H21NO5S
  • Average mass339.407 Da
  • Monoisotopic mass339.114044 Da
  • ChemSpider ID2879066

More details:

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

5-{[3-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentanoic acid [ACD/IUPAC Name]
5-{[3-(Methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-5-oxopentansäure [German] [ACD/IUPAC Name]
Acide 5-{[3-(méthoxycarbonyl)-6-méthyl-4,5,6,7-tétrahydro-1-benzothiophén-2-yl]amino}-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[(4-carboxy-1-oxobutyl)amino]-4,5,6,7-tetrahydro-6-methyl-, 3-methyl ester [ACD/Index Name]
2-(4-Carboxy-butyrylamino)-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid methyl ester
4-{N-[3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl]carbamoyl}butanoic acid
5-{[3-(methoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-5-oxopentanoic acid
MFCD01338206

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

BIM-0017206.P001 [DBID]
CBMicro_017024 [DBID]
EU-0016554 [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: 618.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.1±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 87.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 18.70
ACD/KOC (pH 5.5): 149.31
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 121 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 260.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-011  (Modified Grain method)
    Subcooled liquid VP: 7.24E-009 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):  25.7
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16482 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.488E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -11.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.548
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0430
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8997  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5746
   Biowin6 (MITI Non-Linear Model):   0.2893
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2251
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.65E-007 Pa (7.24E-009 mm Hg)
  Log Koa (Koawin est  ): 14.548
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11 
       Octanol/air (Koa) model:  86.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.0892 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.3
      Log Koc:  2.256 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.149E+010  hours   (8.953E+008 days)
    Half-Life from Model Lake : 2.344E+011  hours   (9.767E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.000161        1.25         1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.223           3.24e+003    0          
     Persistence Time: 769 hr

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