ChemSpider 2D Image | Ethyl 2-amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate 7-oxide | C10H13NO3S2

Ethyl 2-amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate 7-oxide

  • Molecular FormulaC10H13NO3S2
  • Average mass259.345 Da
  • Monoisotopic mass259.033691 Da
  • ChemSpider ID1787904

More details:

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

4H-Thieno[2,3-b]thiopyran-3-carboxylic acid, 2-amino-5,6-dihydro-, ethyl ester, 7-oxide [ACD/Index Name]
7-Oxyde de 2-amino-5,6-dihydro-4H-thiéno[2,3-b]thiopyrane-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate 7-oxide [ACD/IUPAC Name]
Ethyl-2-amino-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylat-7-oxid [German] [ACD/IUPAC Name]
2-Amino-7-oxo-4,5,6,7-tetrahydro-7λ*4*-thieno[2,3-b]thiopyran-3-carboxylic acid ethyl ester
2-AMINO-7-OXO-4,5,6,7-TETRAHYDRO-7λ4-THIENO[2,3-B]THIOPYRAN-3-CARBOXYLIC ACID ETHYL ESTER
2-Amino-7-oxo-4,5,6,7-tetrahydrothieno[2,3-b]thiopyran-3-carboxylic acid ethyl ester
956452-97-4 [RN]
ethyl 6-amino-1-oxo-2H,3H,4H-1??-thieno[2,3-b]thiopyran-5-carboxylate
ethyl 6-amino-1-oxo-2H,3H,4H-1λ4-thieno[2,3-b]thiopyran-5-carboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 534.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.659
Molar Refractivity: 65.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.91
ACD/KOC (pH 5.5): 546.87
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.91
ACD/KOC (pH 7.4): 546.87
Polar Surface Area: 117 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 77.2±5.0 dyne/cm
Molar Volume: 176.2±5.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-007  (Modified Grain method)
    Subcooled liquid VP: 4.76E-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):  347.4
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8485e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.699E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6192
   Biowin2 (Non-Linear Model)     :   0.8885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0500
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3147
 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):  0.000635 Pa (4.76E-006 mm Hg)
  Log Koa (Koawin est  ): 14.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00473 
       Octanol/air (Koa) model:  70.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.4853 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.54
      Log Koc:  1.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.906 (BCF = 8.051)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.98E+010  hours   (3.742E+009 days)
    Half-Life from Model Lake : 9.796E+011  hours   (4.082E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       1.19e-007       2.18         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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