ChemSpider 2D Image | 1-Ethyl-6-methyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene | C19H20N2

1-Ethyl-6-methyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene

  • Molecular FormulaC19H20N2
  • Average mass276.375 Da
  • Monoisotopic mass276.162659 Da
  • ChemSpider ID671246

More details:

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

1-Ethyl-6-methyl-2-phenyl-4,5-dihydro-3a,5a-diaza-as-indacene
1-Ethyl-8-methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazin [German] [ACD/IUPAC Name]
1-Ethyl-8-methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine [ACD/IUPAC Name]
1-Éthyl-8-méthyl-2-phényl-5,6-dihydrodipyrrolo[1,2-a:2',1'-c]pyrazine [French] [ACD/IUPAC Name]
Dipyrrolo[1,2-a:2',1'-c]pyrazine, 1-ethyl-5,6-dihydro-8-methyl-2-phenyl- [ACD/Index Name]
1-ethyl-8-methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-a:2,1-c]pyrazine
1-ethyl-8-methyl-2-phenyl-5,6-dihydrodipyrrolo[1,2-b:1',2'-e]pyrazine
313968-47-7 [RN]
AC1LG9ZH
AGN-PC-0JW4RI
More...

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

AG-690/32523008 [DBID]
BAS 00903409 [DBID]
CBDivE_001870 [DBID]
ZINC00245585 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 499.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 256.0±28.7 °C
    Index of Refraction: 1.635
    Molar Refractivity: 87.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 7.28
    ACD/LogD (pH 5.5): 5.62
    ACD/BCF (pH 5.5): 11003.16
    ACD/KOC (pH 5.5): 27196.15
    ACD/LogD (pH 7.4): 5.62
    ACD/BCF (pH 7.4): 11003.16
    ACD/KOC (pH 7.4): 27196.15
    Polar Surface Area: 10 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 244.2±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  0.0129
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -5.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8534
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4607  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0187
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5223
 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):  0.000248 Pa (1.86E-006 mm Hg)
  Log Koa (Koawin est  ): 11.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  0.149 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.304 
       Mackay model           :  0.492 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.5349 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.247E+006
      Log Koc:  6.096 

 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 = 3.813 (BCF = 6495)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.334E+004  hours   (1389 days)
    Half-Life from Model Lake : 3.638E+005  hours   (1.516E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0223          1.26         1000       
   Water     4.65            900          1000       
   Soil      39.7            1.8e+003     1000       
   Sediment  55.6            8.1e+003     0          
     Persistence Time: 2.39e+003 hr

    Click to predict properties on the Chemicalize site


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