ChemSpider 2D Image | 2-Butyn-1-yl (7S)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate | C17H18N2O3S

2-Butyn-1-yl (7S)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate

  • Molecular FormulaC17H18N2O3S
  • Average mass330.401 Da
  • Monoisotopic mass330.103821 Da
  • ChemSpider ID13122532

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7S)-4-Amino-7-hydroxy-2-méthyl-5,6,7,8-tétrahydro[1]benzothiéno[2,3-b]pyridine-3-carboxylate de 2-butyn-1-yle [French] [ACD/IUPAC Name]
[1]Benzothieno[2,3-b]pyridine-3-carboxylic acid, 4-amino-5,6,7,8-tetrahydro-7-hydroxy-2-methyl-, 2-butyn-1-yl ester, (7S)- [ACD/Index Name]
2-Butin-1-yl-(7S)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridin-3-carboxylat [German] [ACD/IUPAC Name]
2-Butyn-1-yl (7S)-4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-b]pyridine-3-carboxylate [ACD/IUPAC Name]
(S)-but-2-yn-1-yl 4-amino-7-hydroxy-2-methyl-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-b]pyridine-3-carboxylate
160296-13-9 [RN]

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

SB 205384 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 565.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 295.7±30.1 °C
Index of Refraction: 1.692
Molar Refractivity: 91.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 8.69
ACD/KOC (pH 5.5): 51.38
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 270.45
ACD/KOC (pH 7.4): 1599.63
Polar Surface Area: 114 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 68.0±3.0 dyne/cm
Molar Volume: 239.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-012  (Modified Grain method)
    Subcooled liquid VP: 1.36E-010 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):  3.333
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2682.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.696E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -15.712  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.9657
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4097  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1134
 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):  1.81E-008 Pa (1.36E-010 mm Hg)
  Log Koa (Koawin est  ): 19.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  165 
       Octanol/air (Koa) model:  1.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.8897 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4538
      Log Koc:  3.657 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.449E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.537  days   
  Kb Half-Life at pH 7:      55.371  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.354 (BCF = 225.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.24E+014  hours   (9.335E+012 days)
    Half-Life from Model Lake : 2.444E+015  hours   (1.018E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       3.17e-007       1.06         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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