ChemSpider 2D Image | 2-(3-Chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one | C26H27ClN4O3

2-(3-Chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one

  • Molecular FormulaC26H27ClN4O3
  • Average mass478.971 Da
  • Monoisotopic mass478.177155 Da
  • ChemSpider ID20207070

More details:

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

[1,2,4]Triazolo[5,1-b]quinazolin-8(4H)-one, 2-(3-chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-6,6-dimethyl- [ACD/Index Name]
2-(3-Chlorophenyl)-9-(4-ethoxy-3-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [ACD/IUPAC Name]
2-(3-Chlorophényl)-9-(4-éthoxy-3-méthoxyphényl)-6,6-diméthyl-5,6,7,9-tétrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(1H)-one [French] [ACD/IUPAC Name]
2-(3-Chlorphenyl)-9-(4-ethoxy-3-methoxyphenyl)-6,6-dimethyl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]chinazolin-8(1H)-on [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 655.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 350.2±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 130.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.40
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17435.39
ACD/KOC (pH 5.5): 37807.88
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17438.40
ACD/KOC (pH 7.4): 37814.40
Polar Surface Area: 78 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 354.5±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-014  (Modified Grain method)
    Subcooled liquid VP: 2.98E-011 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):  0.006744
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022533 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.280E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -13.861  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1901
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4483  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3813
 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):  3.97E-009 Pa (2.98E-011 mm Hg)
  Log Koa (Koawin est  ): 19.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  755 
       Octanol/air (Koa) model:  1.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3015 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.088E+005
      Log Koc:  5.851 

 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 = 3.953 (BCF = 8970)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.802E+012  hours   (1.584E+011 days)
    Half-Life from Model Lake : 4.148E+013  hours   (1.728E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       1.92e-005       1.38         1000       
   Water     1.15            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  38.8            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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