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ChemSpider 2D Image | 10-Benzyl-3-phenyl-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole | C26H21N3

10-Benzyl-3-phenyl-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole

  • Molecular FormulaC26H21N3
  • Average mass375.465 Da
  • Monoisotopic mass375.173553 Da
  • ChemSpider ID912291

More details:

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

10-Benzyl-3-phenyl-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazol [German] [ACD/IUPAC Name]
10-Benzyl-3-phenyl-3,4,5,10-tetrahydropyrazolo[4,3-a]carbazole [ACD/IUPAC Name]
10-Benzyl-3-phényl-3,4,5,10-tétrahydropyrazolo[4,3-a]carbazole [French] [ACD/IUPAC Name]
Pyrazolo[4,3-a]carbazole, 3,4,5,10-tetrahydro-3-phenyl-10-(phenylmethyl)- [ACD/Index Name]
10-Benzyl-3-phenyl-3,4,5,10-tetrahydro-2,3,10-triaza-cyclopenta[a]fluorene
10-benzyl-3-phenyl-4,5-dihydropyrazolo[4,3-a]carbazole
371781-97-4 [RN]
AC1LLLJJ
AGN-PC-0K02Q0
AKOS005607607
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_004444 [DBID]
ZINC00755078 [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: 613.0±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 324.5±28.2 °C
    Index of Refraction: 1.698
    Molar Refractivity: 118.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.97
    ACD/LogD (pH 5.5): 6.18
    ACD/BCF (pH 5.5): 29499.64
    ACD/KOC (pH 5.5): 55079.46
    ACD/LogD (pH 7.4): 6.18
    ACD/BCF (pH 7.4): 29520.76
    ACD/KOC (pH 7.4): 55118.91
    Polar Surface Area: 23 Å2
    Polarizability: 46.8±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 306.1±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) =  6.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-012  (Modified Grain method)
    Subcooled liquid VP: 9.68E-010 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):  0.0004433
       log Kow used: 6.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0007031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.227E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.89  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9343
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1787  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4487
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4099
 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):  1.29E-007 Pa (9.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.2 
       Octanol/air (Koa) model:  3.88E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.6584 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.772 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.063E+007
      Log Koc:  7.315 

 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 = 4.602 (BCF = 3.999e+004)
       log Kow used: 6.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.454E+009  hours   (3.939E+008 days)
    Half-Life from Model Lake : 1.031E+011  hours   (4.297E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.79  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.000578        0.892        1000       
   Water     1.85            900          1000       
   Soil      40.9            1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 3.92e+003 hr

    Click to predict properties on the Chemicalize site


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