ChemSpider 2D Image | N-(2,6-Diethylphenyl)-1-(2-thienyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide | C22H25N3S2

N-(2,6-Diethylphenyl)-1-(2-thienyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide

  • Molecular FormulaC22H25N3S2
  • Average mass395.584 Da
  • Monoisotopic mass395.148987 Da
  • ChemSpider ID3410050

More details:

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

N-(2,6-Diethylphenyl)-1-(2-thienyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-carbothioamid [German] [ACD/IUPAC Name]
N-(2,6-Diethylphenyl)-1-(2-thienyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [ACD/IUPAC Name]
N-(2,6-Diéthylphényl)-1-(2-thiényl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide, N-(2,6-diethylphenyl)-3,4-dihydro-1-(2-thienyl)- [ACD/Index Name]
393832-02-5 [RN]
N-(2,6-diethylphenyl)-1-(thiophen-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
N-(2,6-diethylphenyl)-1-(thiophen-2-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
N-(2,6-diethylphenyl)-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±32.9 °C
    Index of Refraction: 1.669
    Molar Refractivity: 119.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.75
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 10955.25
    ACD/KOC (pH 5.5): 27111.33
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 10955.12
    ACD/KOC (pH 7.4): 27111.00
    Polar Surface Area: 81 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 46.4±7.0 dyne/cm
    Molar Volume: 320.3±7.0 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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-011  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  0.1723
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00029521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.797E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -8.684  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8787
   Biowin2 (Non-Linear Model)     :   0.7750
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1211  (months      )
   Biowin4 (Primary Survey Model) :   3.3454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3450
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2003
 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):  1.03E-006 Pa (7.76E-009 mm Hg)
  Log Koa (Koawin est  ): 14.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.9 
       Octanol/air (Koa) model:  184 
   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 = 298.0774 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.836 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.382E+005
      Log Koc:  5.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.065 (BCF = 1.162e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+007  hours   (9.589E+005 days)
    Half-Life from Model Lake : 2.511E+008  hours   (1.046E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.00666         0.861        1000       
   Water     2.33            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  58.5            1.3e+004     0          
     Persistence Time: 4.42e+003 hr

    Click to predict properties on the Chemicalize site


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