ChemSpider 2D Image | Pimprinine | C12H10N2O

Pimprinine

  • Molecular FormulaC12H10N2O
  • Average mass198.221 Da
  • Monoisotopic mass198.079315 Da
  • ChemSpider ID87191

More details:

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

13640-26-1 [RN]
1H-Indole, 3-(2-methyl-5-oxazolyl)- [ACD/Index Name]
3-(2-Methyl-1,3-oxazol-5-yl)-1H-indol [German] [ACD/IUPAC Name]
3-(2-Methyl-1,3-oxazol-5-yl)-1H-indole [ACD/IUPAC Name]
3-(2-Méthyl-1,3-oxazol-5-yl)-1H-indole [French] [ACD/IUPAC Name]
3-(2-methyl-5-oxazolyl)-1H-indole
Pimprinine
[13640-26-1] [RN]
11008-11-0 [RN]
13698-28-7 [RN]
More...

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

CRW4NIT4W1 [DBID]
NSC 80793 [DBID]
NSC80793 [DBID]
  • Miscellaneous

    • Bio Activity:

      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB4028
      Enzymes/Oxidase/Monoamine Oxidase/Non-selective Hello Bio HB4028
      Indole alkaloid. Monoamine oxidase inhibitor (MAOI). Antiepileptic (anticonvulsant) compound. Inhibitor of platelet aggregation and thromboxane A2 synthesis. Weak antifungal and antituberculosis activity. Useful as lead structure for potent antifungal substances. Hello Bio HB4028
      Monoamine oxidase (MAO) inhibitor Hello Bio HB4028

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 210.0±18.0 °C
Index of Refraction: 1.653
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.67
ACD/KOC (pH 5.5): 475.73
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.81
ACD/KOC (pH 7.4): 477.55
Polar Surface Area: 42 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 52.8±3.0 dyne/cm
Molar Volume: 159.4±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-006  (Modified Grain method)
    Subcooled liquid VP: 5.99E-005 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):  278.8
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.665 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.505E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -8.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7083
   Biowin2 (Non-Linear Model)     :   0.6868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4947  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2162
   Biowin6 (MITI Non-Linear Model):   0.1053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1083
 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):  0.00799 Pa (5.99E-005 mm Hg)
  Log Koa (Koawin est  ): 10.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000376 
       Octanol/air (Koa) model:  0.0238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0134 
       Mackay model           :  0.0292 
       Octanol/air (Koa) model:  0.656 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5154 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0213 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.373E+004
      Log Koc:  4.528 

 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 = 1.293 (BCF = 19.61)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.39E+006  hours   (3.496E+005 days)
    Half-Life from Model Lake : 9.153E+007  hours   (3.814E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.000797        1.17         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.149           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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