ChemSpider 2D Image | MFCD00187296 | C17H13ClN4

MFCD00187296

  • Molecular FormulaC17H13ClN4
  • Average mass308.765 Da
  • Monoisotopic mass308.082886 Da
  • ChemSpider ID4495061

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(4-chlorophenyl)-1,7-dihydro-5-phenyl- [ACD/Index Name]
7-(4-Chlorophenyl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-(4-Chlorophényl)-5-phényl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
7-(4-CHLORO-PHENYL)-5-PHENYL-4,7-DIHYDRO-(1,2,4)TRIAZOLO(1,5-A)PYRIMIDINE
7-(4-Chlorphenyl)-5-phenyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
MFCD00187296
153682-17-8 [RN]
7-(4-chlorophenyl)-5-phenyl-1,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
7-(4-chlorophenyl)-5-phenyl-4,7,8-trihydro-1,2,4-triazolo[1,5-a]pyrimidine
7-(4-Chloro-phenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00888858 [DBID]
BIM-0013065.P001 [DBID]
CBMicro_013028 [DBID]
EU-0075768 [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: 463.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.8±31.5 °C
    Index of Refraction: 1.709
    Molar Refractivity: 88.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 1.69
    ACD/BCF (pH 5.5): 4.79
    ACD/KOC (pH 5.5): 38.80
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 102.05
    ACD/KOC (pH 7.4): 826.63
    Polar Surface Area: 40 Å2
    Polarizability: 35.0±0.5 10-24cm3
    Surface Tension: 54.0±7.0 dyne/cm
    Molar Volume: 226.4±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-010  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  2.491
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.226 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.153E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -10.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5462
   Biowin2 (Non-Linear Model)     :   0.1691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4904
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2079
 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):  1.99E-006 Pa (1.49E-008 mm Hg)
  Log Koa (Koawin est  ): 14.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51 
       Octanol/air (Koa) model:  203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.2126 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.866 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.965E+005
      Log Koc:  5.998 

 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 = 2.583 (BCF = 383)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.916E+009  hours   (7.983E+007 days)
    Half-Life from Model Lake :  2.09E+010  hours   (8.708E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.000324        0.931        1000       
   Water     10.6            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.57            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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