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

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

  • Molecular FormulaC19H25N3S
  • Average mass327.487 Da
  • Monoisotopic mass327.176910 Da
  • ChemSpider ID3809512

More details:

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

N-Butyl-1-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-carbothioamid [German] [ACD/IUPAC Name]
N-Butyl-1-(4-methylphenyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carbothioamide [ACD/IUPAC Name]
N-Butyl-1-(4-méthylphényl)-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-(4-methylphenyl)- [ACD/Index Name]
393830-26-7 [RN]
N-butyl-1-(4-methylphenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
N-butyl-1-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
N-butyl-1-(p-tolyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-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: 472.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.7±31.5 °C
    Index of Refraction: 1.619
    Molar Refractivity: 100.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1508.01
    ACD/KOC (pH 5.5): 6556.88
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1508.04
    ACD/KOC (pH 7.4): 6557.01
    Polar Surface Area: 52 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 41.3±7.0 dyne/cm
    Molar Volume: 286.1±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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-008  (Modified Grain method)
    Subcooled liquid VP: 7.19E-007 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):  11.97
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054678 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]:  5.364E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -7.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.260
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9649
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1418
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2978
 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):  9.59E-005 Pa (7.19E-007 mm Hg)
  Log Koa (Koawin est  ): 12.260
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0313 
       Octanol/air (Koa) model:  0.447 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.4240 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.678 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.28E+005
      Log Koc:  5.107 

 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 = 2.778 (BCF = 599.2)
       log Kow used: 4.52 (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:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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       0.006           0.689        1000       
   Water     11.1            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  8.71            8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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