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ChemSpider 2D Image | Ethyl 5-chloro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate | C12H9ClN4O2

Ethyl 5-chloro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

  • Molecular FormulaC12H9ClN4O2
  • Average mass276.678 Da
  • Monoisotopic mass276.041412 Da
  • ChemSpider ID741784

More details:

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

[1,2,3]Triazolo[1,5-a]quinazoline-3-carboxylic acid, 5-chloro-, ethyl ester [ACD/Index Name]
5-Chloro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 5-chloro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate [ACD/IUPAC Name]
Ethyl-5-chlor[1,2,3]triazolo[1,5-a]chinazolin-3-carboxylat [German] [ACD/IUPAC Name]
276254-30-9 [RN]
AC1LI4UR
AGN-PC-0JWZAP
AO-476/41339595
ethyl 5-chloro-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
ethyl 5-chlorotriazolo[1,5-a]quinazoline-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00383345 [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: 1.719
    Molar Refractivity: 70.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.62
    ACD/KOC (pH 5.5): 314.12
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.62
    ACD/KOC (pH 7.4): 314.12
    Polar Surface Area: 69 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 177.4±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-007  (Modified Grain method)
    Subcooled liquid VP: 5.33E-006 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):  16
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2734.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.891E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6076
   Biowin2 (Non-Linear Model)     :   0.7584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5213  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.0907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1704
 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):  0.000711 Pa (5.33E-006 mm Hg)
  Log Koa (Koawin est  ): 10.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00422 
       Octanol/air (Koa) model:  0.00714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.132 
       Mackay model           :  0.252 
       Octanol/air (Koa) model:  0.364 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5804 E-12 cm3/molecule-sec
      Half-Life =     4.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.741 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1785
      Log Koc:  3.252 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.022 (BCF = 10.52)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.67E+006  hours   (2.779E+005 days)
    Half-Life from Model Lake : 7.277E+007  hours   (3.032E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00155         99.5         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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