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Search term: MF = 'C_{18}H_{23}N_{3}S'
ChemSpider 2D Image | N-Butyl-1-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide | C18H23N3S

N-Butyl-1-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide

  • Molecular FormulaC18H23N3S
  • Average mass313.460 Da
  • Monoisotopic mass313.161255 Da
  • ChemSpider ID2623205

More details:

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

N-Butyl-1-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-carbothioamid [German] [ACD/IUPAC Name]
N-Butyl-1-phenyl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [ACD/IUPAC Name]
N-Butyl-1-phényl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide, N-butyl-3,4-dihydro-1-phenyl- [ACD/Index Name]
393823-40-0 [RN]
N-butyl-1-phenyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
N-butyl-1-phenyl-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: 458.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 230.8±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 96.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 4.02
    ACD/BCF (pH 5.5): 665.96
    ACD/KOC (pH 5.5): 3652.77
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 665.97
    ACD/KOC (pH 7.4): 3652.84
    Polar Surface Area: 52 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 43.1±7.0 dyne/cm
    Molar Volume: 270.9±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  42.52
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.250E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -7.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0450
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7726  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8749  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1503
   Biowin6 (MITI Non-Linear Model):   0.0670
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8033
 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):  0.000185 Pa (1.39E-006 mm Hg)
  Log Koa (Koawin est  ): 11.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.917 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.2880 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.686 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.467 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.904E+004
      Log Koc:  4.898 

 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 = 2.356 (BCF = 227.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.566E+006  hours   (1.069E+005 days)
    Half-Life from Model Lake : 2.799E+007  hours   (1.166E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.0104          0.69         1000       
   Water     16.9            360          1000       
   Soil      81              720          1000       
   Sediment  2.02            3.24e+003    0          
     Persistence Time: 722 hr

    Click to predict properties on the Chemicalize site


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