ChemSpider 2D Image | 7-Phenyl-2-(1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine | C15H11N5

7-Phenyl-2-(1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine

  • Molecular FormulaC15H11N5
  • Average mass261.281 Da
  • Monoisotopic mass261.101440 Da
  • ChemSpider ID1213794

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine, 7-phenyl-2-(1H-pyrrol-1-yl)- [ACD/Index Name]
7-Phenyl-2-(1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-Phenyl-2-(1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-Phényl-2-(1H-pyrrol-1-yl)[1,2,4]triazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
1-{7-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-1H-pyrrole
303146-15-8 [RN]
MFCD00232497 [MDL number]

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

MLS000325502 [DBID]
SMR000169818 [DBID]
ZINC01382935 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.735
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.86
ACD/KOC (pH 5.5): 460.21
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.86
ACD/KOC (pH 7.4): 460.21
Polar Surface Area: 48 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 58.7±7.0 dyne/cm
Molar Volume: 195.8±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1E-006 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):  684.3
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2075.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.120E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.7498
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0252
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0045
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  180 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.6284 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.528E+004
      Log Koc:  4.931 

 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 = 0.631 (BCF = 4.271)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.287E+011  hours   (2.203E+010 days)
    Half-Life from Model Lake : 5.768E+012  hours   (2.403E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       3.97e-008       2.24         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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