ChemSpider 2D Image | methyl 2-(pyrazine-2-amido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate | C17H19N3O3S

methyl 2-(pyrazine-2-amido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate

  • Molecular FormulaC17H19N3O3S
  • Average mass345.416 Da
  • Monoisotopic mass345.114716 Da
  • ChemSpider ID763420

More details:

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

2-[(2-Pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxylic acid, 4,5,6,7,8,9-hexahydro-2-[(2-pyrazinylcarbonyl)amino]-, methyl ester [ACD/Index Name]
methyl 2-(pyrazine-2-amido)-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carboxylate
Methyl 2-[(2-pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(2-pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-[(Pyrazine-2-carbonyl)-amino]-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid methyl ester
352692-52-5 [RN]
LSYMIJWDYVKANK-UHFFFAOYSA-N
methyl 2-(pyrazine-2-carboxamido)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
methyl 2-[(pyrazin-2-ylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12265137 [DBID]
BIM-0036543.P001 [DBID]
CBMicro_036693 [DBID]
CDS1_004949 [DBID]
DivK1c_005989 [DBID]
ZINC00442390 [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: 477.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.7±28.7 °C
    Index of Refraction: 1.622
    Molar Refractivity: 93.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.19
    ACD/BCF (pH 5.5): 894.57
    ACD/KOC (pH 5.5): 4511.95
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 894.52
    ACD/KOC (pH 7.4): 4511.71
    Polar Surface Area: 109 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 57.9±3.0 dyne/cm
    Molar Volume: 264.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-011  (Modified Grain method)
    Subcooled liquid VP: 7.32E-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):  2.365
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  403.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.065E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -12.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0768
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1475
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6494
 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):  9.76E-007 Pa (7.32E-009 mm Hg)
  Log Koa (Koawin est  ): 16.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  1.67E+004 
   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 =  67.4017 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  393.6
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.407 (BCF = 255.2)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.819E+011  hours   (1.175E+010 days)
    Half-Life from Model Lake : 3.075E+012  hours   (1.281E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       4.99e-006       3.81         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

    Click to predict properties on the Chemicalize site


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