ChemSpider 2D Image | Ethyl 2-[(2-pyrazinylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate | C18H22N4O2S2

Ethyl 2-[(2-pyrazinylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

  • Molecular FormulaC18H22N4O2S2
  • Average mass390.523 Da
  • Monoisotopic mass390.118408 Da
  • ChemSpider ID1652856

More details:

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

2-[(2-Pyrazinylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxylic acid, 4,5,6,7,8,9-hexahydro-2-[[(2-pyrazinylamino)thioxomethyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 2-[(2-pyrazinylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-[(2-pyrazinylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-(3-Pyrazin-2-yl-thioureido)-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid ethyl ester
ethyl 2-(3-(pyrazin-2-yl)thioureido)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
ethyl 2-[(pyrazin-2-ylcarbamothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
ethyl 2-{[(2-pyrazinylamino)carbonothioyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
ethyl 2-{[(pyrazin-2-ylamino)thioxomethyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[2,1-b]thiophene-3-carboxylate
MFCD05991706

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

ZINC02858654 [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: 571.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.1±32.9 °C
    Index of Refraction: 1.677
    Molar Refractivity: 109.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.82
    ACD/BCF (pH 5.5): 2711.03
    ACD/KOC (pH 5.5): 9977.34
    ACD/LogD (pH 7.4): 4.82
    ACD/BCF (pH 7.4): 2705.63
    ACD/KOC (pH 7.4): 9957.46
    Polar Surface Area: 136 Å2
    Polarizability: 43.3±0.5 10-24cm3
    Surface Tension: 66.6±3.0 dyne/cm
    Molar Volume: 290.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-011  (Modified Grain method)
    Subcooled liquid VP: 8.22E-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):  0.8164
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14372 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.016E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -11.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0553
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5816  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0627
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6234
 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):  1.1E-006 Pa (8.22E-009 mm Hg)
  Log Koa (Koawin est  ): 15.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.74 
       Octanol/air (Koa) model:  528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.6115 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1650
      Log Koc:  3.218 

 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 = 2.575 (BCF = 376.2)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.728E+009  hours   (2.387E+008 days)
    Half-Life from Model Lake : 6.248E+010  hours   (2.604E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000226        1.22         1000       
   Water     10.6            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  4.47            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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