Found 35 results

Search term: MF = 'C_{18}H_{11}ClN_{6}'
ChemSpider 2D Image | 2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]quinazoline | C18H11ClN6

2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]quinazoline

  • Molecular FormulaC18H11ClN6
  • Average mass346.773 Da
  • Monoisotopic mass346.073364 Da
  • ChemSpider ID12534515

More details:

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

[1,2,4]Triazolo[1,5-c]quinazoline, 2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
2-[5-(4-Chlorophenyl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]quinazoline [ACD/IUPAC Name]
2-[5-(4-Chlorophényl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]quinazoline [French] [ACD/IUPAC Name]
2-[5-(4-Chlorphenyl)-1H-pyrazol-3-yl][1,2,4]triazolo[1,5-c]chinazolin [German] [ACD/IUPAC Name]
2-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-[1,2,4]triazolo[1,5-c]quinazoline
9-[5-(4-chlorophenyl)pyrazol-3-yl]-7-hydro-1,2,4-triazolo[1,5-c]quinazoline

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: 1.812
Molar Refractivity: 96.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 546.46
ACD/KOC (pH 5.5): 3170.16
ACD/LogD (pH 7.4): 3.89
ACD/BCF (pH 7.4): 524.71
ACD/KOC (pH 7.4): 3044.00
Polar Surface Area: 72 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 223.4±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  0.7231
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.004E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -13.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4000
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2262  (months      )
   Biowin4 (Primary Survey Model) :   3.1821  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2312
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  3E-008 Pa (2.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  100 
       Octanol/air (Koa) model:  1.16E+004 
   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 =  94.0685 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.662E+005
      Log Koc:  5.221 

 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 = 1.863 (BCF = 72.9)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.822E+011  hours   (4.093E+010 days)
    Half-Life from Model Lake : 1.072E+013  hours   (4.465E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       3.62e-005       2.73         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.537           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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