ChemSpider 2D Image | 7-(4-Chlorophenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine | C18H13ClN4O

7-(4-Chlorophenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H13ClN4O
  • Average mass336.775 Da
  • Monoisotopic mass336.077789 Da
  • ChemSpider ID1632895

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(4-chlorophenyl)-5-(4-methoxyphenyl)- [ACD/Index Name]
7-(4-Chlorophenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-5-(4-méthoxyphényl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-Chlorphenyl)-5-(4-methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
1-[7-(4-chlorophenyl)(8-hydro-1,2,4-triazolo[1,5-a]pyrimidin-5-yl)]-4-methoxybenzene

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

ZINC02827942 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 583.19
ACD/KOC (pH 5.5): 3321.78
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 583.20
ACD/KOC (pH 7.4): 3321.80
Polar Surface Area: 52 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 248.1±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-010  (Modified Grain method)
    Subcooled liquid VP: 3.43E-008 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):  2.054
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.132 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.853E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -10.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.1764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.2736  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0058
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4220
 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):  4.57E-006 Pa (3.43E-008 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.656 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1810 E-12 cm3/molecule-sec
      Half-Life =     0.588 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.813E+005
      Log Koc:  5.258 

 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 = 2.509 (BCF = 322.8)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.092E+009  hours   (4.55E+007 days)
    Half-Life from Model Lake : 1.191E+010  hours   (4.963E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.000167        14.1         1000       
   Water     8.26            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.74            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

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