ChemSpider 2D Image | 2-(3-Methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole | C16H13N3O

2-(3-Methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole

  • Molecular FormulaC16H13N3O
  • Average mass263.294 Da
  • Monoisotopic mass263.105865 Da
  • ChemSpider ID142408

More details:

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

2-(3-Methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindol [German] [ACD/IUPAC Name]
2-(3-Methoxyphenyl)-5H-[1,2,4]triazolo[5,1-a]isoindole [ACD/IUPAC Name]
2-(3-Méthoxyphényl)-5H-[1,2,4]triazolo[5,1-a]isoindole [French] [ACD/IUPAC Name]
5H-[1,2,4]Triazolo[5,1-a]isoindole, 2-(3-methoxyphenyl)- [ACD/Index Name]
2-(3-methoxyphenyl)-5H-[1,2,4]triazolo[3,2-a]isoindole
2-(3-Methoxyphenyl)-5H-s-triazolo(5,1-a)isoindole
2-(3-METHOXYPHENYL)-5H-S-TRIAZOLO[5,1-A]ISOINDOLE
57170-08-8 [RN]
5H-(1,2,4)Triazolo(5,1-a)isoindole, 2-(3-methoxyphenyl)-
6367-41-5 [RN]

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

BRN 0888578 [DBID]
L 10492 [DBID]
L-10492 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 498.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±31.5 °C
Index of Refraction: 1.692
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 483.48
ACD/KOC (pH 5.5): 2904.24
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 483.67
ACD/KOC (pH 7.4): 2905.36
Polar Surface Area: 40 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 202.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  2.181
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.3857 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -6.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7541
   Biowin2 (Non-Linear Model)     :   0.8203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5450  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1345
   Biowin6 (MITI Non-Linear Model):   0.0523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1638
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 10.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  0.00315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0119 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.646E+005
      Log Koc:  5.217 

 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 = 1.871 (BCF = 74.23)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.278E+005  hours   (9493 days)
    Half-Life from Model Lake : 2.486E+006  hours   (1.036E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       0.0378          5.97         1000       
   Water     12.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.64            8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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