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Search term: MF = 'C_{11}H_{13}NO_{2}S_{2}'
ChemSpider 2D Image | Ethyl 3-amino-1,5,6,7-tetrahydro-1-thioxocyclopenta[c]thiopyran-4-carboxylate | C11H13NO2S2

Ethyl 3-amino-1,5,6,7-tetrahydro-1-thioxocyclopenta[c]thiopyran-4-carboxylate

  • Molecular FormulaC11H13NO2S2
  • Average mass255.356 Da
  • Monoisotopic mass255.038773 Da
  • ChemSpider ID572968

More details:

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

126520-14-7 [RN]
3-Amino-1-thioxo-1,5,6,7-tétrahydrocyclopenta[c]thiopyrane-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]thiopyran-4-carboxylic acid, 3-amino-1,5,6,7-tetrahydro-1-thioxo-, ethyl ester [ACD/Index Name]
Ethyl 3-amino-1,5,6,7-tetrahydro-1-thioxocyclopenta[c]thiopyran-4-carboxylate
Ethyl 3-amino-1-thioxo-1,5,6,7-tetrahydrocyclopenta[c]thiopyran-4-carboxylate [ACD/IUPAC Name]
Ethyl-3-amino-1-thioxo-1,5,6,7-tetrahydrocyclopenta[c]thiopyran-4-carboxylat [German] [ACD/IUPAC Name]
3-amino-1-thioxo-6,7-dihydro-5H-cyclopenta[c]thiopyran-4-carboxylic acid ethyl ester
ETHYL 3-AMINO-1-SULFANYLIDENE-6,7-DIHYDRO-5H-CYCLOPENTA[C]THIOPYRAN-4-CARBOXYLATE
ethyl 3-amino-1-thioxo-5,6,7-trihydrocyclopenta[1,2-c]thiin-4-carboxylate

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

ChemDiv3_002418 [DBID]
MLS000071298 [DBID]
SMR000034348 [DBID]
ZINC04120441 [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: 435.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.3±31.5 °C
    Index of Refraction: 1.660
    Molar Refractivity: 68.4±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 14.40
    ACD/KOC (pH 5.5): 234.78
    ACD/LogD (pH 7.4): 1.83
    ACD/BCF (pH 7.4): 14.40
    ACD/KOC (pH 7.4): 234.83
    Polar Surface Area: 110 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 65.0±5.0 dyne/cm
    Molar Volume: 185.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  3169
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81097 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 :   2.67E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.704E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -4.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9540
   Biowin2 (Non-Linear Model)     :   0.9898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7995  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4385
   Biowin6 (MITI Non-Linear Model):   0.1786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7716
 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):  0.000835 Pa (6.26E-006 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00359 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.115 
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8715 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 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): 0.169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.28
      Log Koc:  1.979 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.314)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3506  hours   (146.1 days)
    Half-Life from Model Lake : 3.838E+004  hours   (1599 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.134           1.22         1000       
   Water     29.9            360          1000       
   Soil      69.8            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 431 hr

    Click to predict properties on the Chemicalize site


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