Found 474 results

Search term: MF = 'C_{22}H_{20}N_{4}'
ChemSpider 2D Image | (5E)-5-Benzylidene-9-phenyl-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline | C22H20N4

(5E)-5-Benzylidene-9-phenyl-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline

  • Molecular FormulaC22H20N4
  • Average mass340.421 Da
  • Monoisotopic mass340.168793 Da
  • ChemSpider ID4732512

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-Benzyliden-9-phenyl-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]chinazolin [German] [ACD/IUPAC Name]
(5E)-5-Benzylidene-9-phenyl-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline [ACD/IUPAC Name]
(5E)-5-Benzylidène-9-phényl-1,5,6,7,8,9-hexahydro[1,2,4]triazolo[5,1-b]quinazoline [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[5,1-b]quinazoline, 1,5,6,7,8,9-hexahydro-9-phenyl-5-(phenylmethylene)-, (5E)- [ACD/Index Name]
(5E)-5-benzylidene-9-phenyl-6,7,8,9-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazoline
1164451-77-7 [RN]
5-Benzylidene-9-phenyl-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline
9-Phenyl-5-[1-phenyl-meth-(E)-ylidene]-4,5,6,7,8,9-hexahydro-[1,2,4]triazolo[5,1-b]quinazoline

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

MLS000558181 [DBID]
SMR000148897 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.6±32.9 °C
    Index of Refraction: 1.703
    Molar Refractivity: 104.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 1.99
    ACD/BCF (pH 5.5): 7.01
    ACD/KOC (pH 5.5): 42.53
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 137.65
    ACD/KOC (pH 7.4): 834.90
    Polar Surface Area: 40 Å2
    Polarizability: 41.4±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 269.0±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.76E-012  (Modified Grain method)
    Subcooled liquid VP: 9.79E-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):  0.1372
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6407 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -10.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8417
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4909  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0429
 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):  1.31E-007 Pa (9.79E-010 mm Hg)
  Log Koa (Koawin est  ): 15.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23 
       Octanol/air (Koa) model:  1.52E+003 
   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 = 273.7587 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.131 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  2669.354980 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.618 Min
   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    :  1.286E+007
      Log Koc:  7.109 

 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 = 3.549 (BCF = 3538)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.246E+008  hours   (3.436E+007 days)
    Half-Life from Model Lake : 8.996E+009  hours   (3.748E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       0.000251        0.0102       1000       
   Water     7.07            900          1000       
   Soil      46              1.8e+003     1000       
   Sediment  46.9            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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