ChemSpider 2D Image | 3-METHYLTRIAZOLO(3,4-A)PHTHALAZINE | C10H8N4

3-METHYLTRIAZOLO(3,4-A)PHTHALAZINE

  • Molecular FormulaC10H8N4
  • Average mass184.197 Da
  • Monoisotopic mass184.074890 Da
  • ChemSpider ID87858

More details:

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

1,2,4-Triazolo[3,4-a]phthalazine, 3-methyl- [ACD/Index Name]
20062-41-3 [RN]
3-Méthyl[1,2,4]triazolo[3,4-a]phtalazine [French] [ACD/IUPAC Name]
3-Methyl[1,2,4]triazolo[3,4-a]phthalazin [German] [ACD/IUPAC Name]
3-Methyl[1,2,4]triazolo[3,4-a]phthalazine [ACD/IUPAC Name]
3-Methyl-1,2,4-triazolo[3,4-a]phthalazine
3-METHYLTRIAZOLO(3,4-A)PHTHALAZINE
1,2,4-Triazolo(3,4-a)phthalazine, 3-methyl- (9CI)
1,2,4-Triazolo[3, 4-a]phthalazine, 3-methyl-
167933-07-5 [RN]
More...

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

03760VRH6P [DBID]
162964 [DBID]
NSC 116346 [DBID]
NSC116346 [DBID]
UNII:03760VRH6P [DBID]
UNII-03760VRH6P [DBID]
  • Miscellaneous

    • Chemical Class:

      A 1,2,4-triazolo[3,4-<ital>a</ital>]phthalazine having a methyl substituent at the 3-position. ChEBI CHEBI:60480
      A 1,2,4-triazolo[3,4-a]phthalazine having a methyl substituent at the 3-position. ChEBI CHEBI:60480

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.752
Molar Refractivity: 53.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 157.02
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.21
ACD/KOC (pH 7.4): 157.03
Polar Surface Area: 43 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 56.4±7.0 dyne/cm
Molar Volume: 132.1±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000231 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):  162.9
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21510 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7145
   Biowin2 (Non-Linear Model)     :   0.7251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7173  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5134  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.1319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  0.0308 Pa (0.000231 mm Hg)
  Log Koa (Koawin est  ): 9.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-005 
       Octanol/air (Koa) model:  0.00065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00351 
       Mackay model           :  0.00773 
       Octanol/air (Koa) model:  0.0494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7155 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00562 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2024
      Log Koc:  3.306 

 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 = 0.561 (BCF = 3.637)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.972E+006  hours   (8.216E+004 days)
    Half-Life from Model Lake : 2.151E+007  hours   (8.963E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0044          13           1000       
   Water     30.2            900          1000       
   Soil      69.7            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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