ChemSpider 2D Image | (7R)-7-(2-Chloro-6-fluorophenyl)-5-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine | C18H14ClFN4

(7R)-7-(2-Chloro-6-fluorophenyl)-5-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC18H14ClFN4
  • Average mass340.782 Da
  • Monoisotopic mass340.089111 Da
  • ChemSpider ID4543370

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7R)-7-(2-Chlor-6-fluorphenyl)-5-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
(7R)-7-(2-Chloro-6-fluorophenyl)-5-(4-methylphenyl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
(7R)-7-(2-Chloro-6-fluorophényl)-5-(4-méthylphényl)-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
[1,2,4]Triazolo[1,5-a]pyrimidine, 7-(2-chloro-6-fluorophenyl)-1,7-dihydro-5-(4-methylphenyl)-, (7R)- [ACD/Index Name]

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

ZINC00223035 [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: 442.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.2±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 92.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 12.07
ACD/KOC (pH 5.5): 83.42
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 213.13
ACD/KOC (pH 7.4): 1472.95
Polar Surface Area: 40 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 244.5±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-011  (Modified Grain method)
    Subcooled liquid VP: 8.86E-009 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):  0.3695
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -10.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3524
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7577  (months      )
   Biowin4 (Primary Survey Model) :   3.1357  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5433
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6070
 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):  1.18E-006 Pa (8.86E-009 mm Hg)
  Log Koa (Koawin est  ): 15.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7181 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.724E+006
      Log Koc:  6.435 

 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 = 3.159 (BCF = 1442)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+009  hours   (6.517E+007 days)
    Half-Life from Model Lake : 1.706E+010  hours   (7.11E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000387        0.92         1000       
   Water     6.17            1.44e+003    1000       
   Soil      74.6            2.88e+003    1000       
   Sediment  19.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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