ChemSpider 2D Image | 6-(4-Chlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-a]phthalazine | C17H13ClN4


  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID4090209

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine, 6-(4-chlorophenyl)-3-ethyl- [ACD/Index Name]
6-(4-Chlorophényl)-3-éthyl[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
6-(4-Chlorophenyl)-3-ethyl[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
6-(4-Chlorphenyl)-3-ethyl[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]

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

ZINC05304712 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 88.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 545.29
ACD/KOC (pH 5.5): 3165.76
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 545.31
ACD/KOC (pH 7.4): 3165.85
Polar Surface Area: 43 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 225.6±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-009  (Modified Grain method)
    Subcooled liquid VP: 1.71E-007 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):  0.113
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.0298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -8.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4728
   Biowin2 (Non-Linear Model)     :   0.0566
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.1684  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1898
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5310
 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):  2.28E-005 Pa (1.71E-007 mm Hg)
  Log Koa (Koawin est  ): 13.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  6.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.826 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8039 E-12 cm3/molecule-sec
      Half-Life =     0.775 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.298 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.442E+005
      Log Koc:  5.388 

 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 = 2.793 (BCF = 621.6)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.373E+007  hours   (1.405E+006 days)
    Half-Life from Model Lake :  3.68E+008  hours   (1.533E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00103         18.6         1000       
   Water     7.6             1.44e+003    1000       
   Soil      84.2            2.88e+003    1000       
   Sediment  8.23            1.3e+004     0          
     Persistence Time: 3.11e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form