ChemSpider 2D Image | 3-(3,4-Dichlorophenyl)-5-(4-morpholinyl)[1,2,4]triazolo[4,3-c]quinazoline | C19H15Cl2N5O

3-(3,4-Dichlorophenyl)-5-(4-morpholinyl)[1,2,4]triazolo[4,3-c]quinazoline

  • Molecular FormulaC19H15Cl2N5O
  • Average mass400.261 Da
  • Monoisotopic mass399.065369 Da
  • ChemSpider ID3004297

More details:

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

1,2,4-Triazolo[4,3-c]quinazoline, 3-(3,4-dichlorophenyl)-5-(4-morpholinyl)- [ACD/Index Name]
3-(3,4-Dichlorophenyl)-5-(4-morpholinyl)[1,2,4]triazolo[4,3-c]quinazoline [ACD/IUPAC Name]
3-(3,4-Dichlorophényl)-5-(4-morpholinyl)[1,2,4]triazolo[4,3-c]quinazoline [French] [ACD/IUPAC Name]
3-(3,4-Dichlorphenyl)-5-(4-morpholinyl)[1,2,4]triazolo[4,3-c]chinazolin [German] [ACD/IUPAC Name]
3-(3,4-dichlorophenyl)-5-morpholino[1,2,4]triazolo[4,3-c]quinazoline
338977-95-0 [RN]
4-[3-(3,4-dichlorophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]morpholine
MFCD00141539 [MDL number]

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

Bionet1_000476 [DBID]
MLS000543420 [DBID]
SMR000169389 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.755
    Molar Refractivity: 105.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.93
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 385.30
    ACD/KOC (pH 5.5): 2468.93
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 385.34
    ACD/KOC (pH 7.4): 2469.19
    Polar Surface Area: 56 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 61.4±7.0 dyne/cm
    Molar Volume: 256.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-012  (Modified Grain method)
    Subcooled liquid VP: 1.73E-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):  0.0192
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.606E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -9.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6380  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6418  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4132
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4486
 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):  2.31E-007 Pa (1.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13 
       Octanol/air (Koa) model:  61.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.1042 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.497E+005
      Log Koc:  5.175 

 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 = 2.989 (BCF = 974.3)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.936E+008  hours   (8.067E+006 days)
    Half-Life from Model Lake : 2.112E+009  hours   (8.801E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.00502         2.02         1000       
   Water     3.74            4.32e+003    1000       
   Soil      85              8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 7.49e+003 hr

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