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Search term: C19H25N3S (Found by molecular formula)
ChemSpider 2D Image | 1-(4-Methylphenyl)-N-(2-methyl-2-propanyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide | C19H25N3S

1-(4-Methylphenyl)-N-(2-methyl-2-propanyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID2919105

More details:

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

1-(4-Methylphenyl)-N-(2-methyl-2-propanyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-carbothioamid [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-N-(2-methyl-2-propanyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [ACD/IUPAC Name]
1-(4-Méthylphényl)-N-(2-méthyl-2-propanyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [French] [ACD/IUPAC Name]
Pyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide, N-(1,1-dimethylethyl)-3,4-dihydro-1-(4-methylphenyl)- [ACD/Index Name]
393830-27-8 [RN]
N-(tert-butyl)-1-(p-tolyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide
N-tert-butyl-1-(4-methylphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
N-tert-butyl-1-(4-methylphenyl)-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: 1.1±0.1 g/cm3
    Boiling Point: 461.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.2±3.0 kJ/mol
    Flash Point: 232.7±31.5 °C
    Index of Refraction: 1.611
    Molar Refractivity: 100.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.40
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1566.03
    ACD/KOC (pH 5.5): 6736.47
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1566.06
    ACD/KOC (pH 7.4): 6736.60
    Polar Surface Area: 52 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 39.2±7.0 dyne/cm
    Molar Volume: 289.8±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-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):  14.89
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.608E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6725
   Biowin2 (Non-Linear Model)     :   0.4759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1343  (months      )
   Biowin4 (Primary Survey Model) :   3.3587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0620
   Biowin6 (MITI Non-Linear Model):   0.0241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5515
 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  ): 12.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0162 
       Octanol/air (Koa) model:  0.347 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.369 
       Mackay model           :  0.564 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 359.5127 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.421 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    :  8.304E+004
      Log Koc:  4.919 

 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 = 2.692 (BCF = 492)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.381E+006  hours   (9.921E+004 days)
    Half-Life from Model Lake : 2.597E+007  hours   (1.082E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.00298         0.714        1000       
   Water     8.55            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  6.84            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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