ChemSpider 2D Image | 10-(4-Methoxy-phenyl)-1,3,4,10a-tetraaza-cyclopenta[b]fluoren-9-one | C19H12N4O2

10-(4-Methoxy-phenyl)-1,3,4,10a-tetraaza-cyclopenta[b]fluoren-9-one

  • Molecular FormulaC19H12N4O2
  • Average mass328.324 Da
  • Monoisotopic mass328.096039 Da
  • ChemSpider ID618546

More details:

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

10-(4-Methoxy-phenyl)-1,3,4,10a-tetraaza-cyclopenta[b]fluoren-9-one
10-(4-Methoxyphenyl)-9H-indeno[1,2-d][1,2,4]triazolo[1,5-a]pyrimidin-9-on [German] [ACD/IUPAC Name]
10-(4-Methoxyphenyl)-9H-indeno[1,2-d][1,2,4]triazolo[1,5-a]pyrimidin-9-one [ACD/IUPAC Name]
10-(4-Méthoxyphényl)-9H-indéno[1,2-d][1,2,4]triazolo[1,5-a]pyrimidin-9-one [French] [ACD/IUPAC Name]
9H-Indeno[1,2-d][1,2,4]triazolo[1,5-a]pyrimidin-9-one, 10-(4-methoxyphenyl)- [ACD/Index Name]
5-(4-methoxyphenyl)-4-hydroindeno[3,2-d]1,2,4-triazolo[1,5-a]pyrimidin-6-one
500268-01-9 [RN]
WCFGCPGEXVOJHE-UHFFFAOYSA-N

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

A2925/0123107 [DBID]
AJ-292/41686048 [DBID]
BAS 05289783 [DBID]
ZINC00098803 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.766
    Molar Refractivity: 92.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.36
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 71.92
    ACD/KOC (pH 5.5): 742.55
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 71.92
    ACD/KOC (pH 7.4): 742.55
    Polar Surface Area: 69 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 223.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.66E-011  (Modified Grain method)
    Subcooled liquid VP: 6.35E-009 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):  0.9541
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -13.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7300
   Biowin2 (Non-Linear Model)     :   0.5354
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3930  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4289  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1227
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3162
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 16.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  5.78E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0492 E-12 cm3/molecule-sec
      Half-Life =     0.533 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.402 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.97E+004
      Log Koc:  4.295 

 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 = 1.014 (BCF = 10.32)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.889E+011  hours   (2.037E+010 days)
    Half-Life from Model Lake : 5.333E+012  hours   (2.222E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.37e-006       12.8         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.566           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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