Found 403 results

Search term: MF = 'C_{21}H_{19}N_{3}'
ChemSpider 2D Image | 1,4-Diphenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene | C21H19N3

1,4-Diphenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene

  • Molecular FormulaC21H19N3
  • Average mass313.396 Da
  • Monoisotopic mass313.157898 Da
  • ChemSpider ID745747

More details:

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

1,4-Diphenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulen [German] [ACD/IUPAC Name]
1,4-Diphenyl-5,6,7,8-tetrahydro-2,2a,8a-triazacyclopenta[cd]azulene [ACD/IUPAC Name]
1,4-Diphényl-5,6,7,8-tétrahydro-2,2a,8a-triazacyclopenta[cd]azulène [French] [ACD/IUPAC Name]
2,2a,8a-Triazacyclopent[cd]azulene, 5,6,7,8-tetrahydro-1,4-diphenyl- [ACD/Index Name]
326013-60-9 [RN]

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

ZINC00390375 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.693
    Molar Refractivity: 97.5±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 916.39
    ACD/KOC (pH 5.5): 3805.94
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1751.38
    ACD/KOC (pH 7.4): 7273.80
    Polar Surface Area: 22 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 254.3±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) =  6.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-010  (Modified Grain method)
    Subcooled liquid VP: 6.02E-008 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):  0.004611
       log Kow used: 6.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.034622 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.454E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.14  (KowWin est)
  Log Kaw used:  -7.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9097
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1234
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2591
 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):  8.03E-006 Pa (6.02E-008 mm Hg)
  Log Koa (Koawin est  ): 13.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  6.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0578 E-12 cm3/molecule-sec
      Half-Life =     0.761 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.104E+006
      Log Koc:  6.959 

 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 = 4.027 (BCF = 1.064e+004)
       log Kow used: 6.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.085E+005  hours   (3.369E+004 days)
    Half-Life from Model Lake :  8.82E+006  hours   (3.675E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.67  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.90  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       0.0611          18.3         1000       
   Water     3.02            900          1000       
   Soil      43.7            1.8e+003     1000       
   Sediment  53.3            8.1e+003     0          
     Persistence Time: 3.26e+003 hr

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