ChemSpider 2D Image | Methyl 2-[(2-pyrazinylcarbonyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate | C17H19N3O3S

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

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

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

    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
    
    
    
    
                        

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