ChemSpider 2D Image | aloisine | C17H19N3O

aloisine

  • Molecular FormulaC17H19N3O
  • Average mass281.352 Da
  • Monoisotopic mass281.152802 Da
  • ChemSpider ID2875180

More details:

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

496864-15-4 [RN]
5H-Pyrrolo[2,3-b]pyrazine, 7-butyl-6-(4-methoxyphenyl)- [ACD/Index Name]
7-Butyl-6-(4-methoxyphenyl)-4H-pyrrolo[2,3-b]pyrazin [German] [ACD/IUPAC Name]
7-Butyl-6-(4-methoxyphenyl)-4H-pyrrolo[2,3-b]pyrazine [ACD/IUPAC Name]
7-Butyl-6-(4-méthoxyphényl)-4H-pyrrolo[2,3-b]pyrazine [French] [ACD/IUPAC Name]
aloisine
Aloisine RP106
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 38
7-butyl-6-(4-methoxyphenyl)-5h-pyrrolo(2,3-b)pyrazine
7-Butyl-6-(4-methoxy-phenyl)-5H-pyrrolo[2,3-b]pyrazine
More...

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

RP-107 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.614
    Molar Refractivity: 84.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.47
    ACD/LogD (pH 5.5): 4.16
    ACD/BCF (pH 5.5): 856.40
    ACD/KOC (pH 5.5): 4362.55
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 863.75
    ACD/KOC (pH 7.4): 4399.96
    Polar Surface Area: 51 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 243.4±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-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):  7.836
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.918 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.913E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -9.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9086
   Biowin2 (Non-Linear Model)     :   0.9755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1636
   Biowin6 (MITI Non-Linear Model):   0.0584
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1052
 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):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 13.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  7.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.0700 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.583 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.221E+004
      Log Koc:  4.508 

 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 = 2.278 (BCF = 189.7)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.744E+008  hours   (7.268E+006 days)
    Half-Life from Model Lake : 1.903E+009  hours   (7.929E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       0.000126        1.17         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.93            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement