ChemSpider 2D Image | 2-Phenyl-5H-[1,2,4]triazolo[5,1-a]isoindole | C15H11N3

2-Phenyl-5H-[1,2,4]triazolo[5,1-a]isoindole

  • Molecular FormulaC15H11N3
  • Average mass233.268 Da
  • Monoisotopic mass233.095291 Da
  • ChemSpider ID118517

More details:

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

2-Phenyl-5H-[1,2,4]triazolo[5,1-a]isoindol [German] [ACD/IUPAC Name]
2-Phenyl-5H-[1,2,4]triazolo[5,1-a]isoindole [ACD/IUPAC Name]
2-Phényl-5H-[1,2,4]triazolo[5,1-a]isoindole [French] [ACD/IUPAC Name]
5H-[1,2,4]Triazolo[5,1-a]isoindole, 2-phenyl- [ACD/Index Name]
2-Benzo(a)anthracen-7-yl-1-benzothiophene
2-Phenyl-5H-(1,2,4)triazolo(5,1-a)isoindole
2-PHENYL-5H-[1,2,4]TRIAZOLO[3,2-A]ISOINDOLE
2-Phenyl-5H-s-triazolo(5,1-a)isoindole
57312-00-2 [RN]
59046-00-3 [RN]
More...

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

BRN 0614645 [DBID]
L 10488 [DBID]
ZINC03165163 [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: 460.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 232.4±29.6 °C
Index of Refraction: 1.725
Molar Refractivity: 71.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 448.61
ACD/KOC (pH 5.5): 2752.69
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 448.79
ACD/KOC (pH 7.4): 2753.83
Polar Surface Area: 31 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 180.2±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 8.62E-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):  3.747
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.906 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -5.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7646
   Biowin2 (Non-Linear Model)     :   0.8169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5161  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0364
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  0.00115 Pa (8.62E-006 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0862 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2120 E-12 cm3/molecule-sec
      Half-Life =     1.302 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+005
      Log Koc:  5.364 

 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 = 1.808 (BCF = 64.31)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  7.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.27E+004  hours   (529.3 days)
    Half-Life from Model Lake : 1.387E+005  hours   (5780 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.338           31.2         1000       
   Water     14.3            900          1000       
   Soil      84.7            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.45e+003 hr

Click to predict properties on the Chemicalize site


Advertisement