ChemSpider 2D Image | 6-Methyl-2-phenyl-3a,5a-diaza-as-indacene | C17H14N2

6-Methyl-2-phenyl-3a,5a-diaza-as-indacene

  • Molecular FormulaC17H14N2
  • Average mass246.307 Da
  • Monoisotopic mass246.115692 Da
  • ChemSpider ID683690

More details:






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

6-Methyl-2-phenyl-3a,5a-diaza-as-indacene
8-Methyl-2-phenyldipyrrolo[1,2-a:2',1'-c]pyrazin [German] [ACD/IUPAC Name]
8-Methyl-2-phenyldipyrrolo[1,2-a:2',1'-c]pyrazine [ACD/IUPAC Name]
8-Méthyl-2-phényldipyrrolo[1,2-a:2',1'-c]pyrazine [French] [ACD/IUPAC Name]
Dipyrrolo[1,2-a:2',1'-c]pyrazine, 8-methyl-2-phenyl- [ACD/Index Name]
351188-49-3 [RN]
8-methyl-2-phenyldipyrrolo[1,2-b:1',3'-e]pyrazine

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

BAS 00903382 [DBID]
ZINC00276932 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 78.4±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3182.66
ACD/KOC (pH 5.5): 11191.61
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3182.66
ACD/KOC (pH 7.4): 11191.61
Polar Surface Area: 9 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 212.9±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-007  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  0.518
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.084171 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   4.25E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.698
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8130
   Biowin2 (Non-Linear Model)     :   0.8684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6020  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 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):  0.000817 Pa (6.13E-006 mm Hg)
  Log Koa (Koawin est  ): 14.698
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00367 
       Octanol/air (Koa) model:  122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4702 E-12 cm3/molecule-sec
      Half-Life =     0.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.145E+004
      Log Koc:  4.617 

 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 = 3.520 (BCF = 3309)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.209E+007  hours   (2.587E+006 days)
    Half-Life from Model Lake : 6.773E+008  hours   (2.822E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       8.58e-005       13.9         1000       
   Water     5.56            900          1000       
   Soil      60.2            1.8e+003     1000       
   Sediment  34.2            8.1e+003     0          
     Persistence Time: 2.73e+003 hr




                    

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