ChemSpider 2D Image | 3-[7-(2,4-Dimethylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]phenol | C20H16N6O

3-[7-(2,4-Dimethylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]phenol

  • Molecular FormulaC20H16N6O
  • Average mass356.381 Da
  • Monoisotopic mass356.138550 Da
  • ChemSpider ID1495247

More details:

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

3-[7-(2,4-Dimethylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]phenol [ACD/IUPAC Name]
3-[7-(2,4-Dimethylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]phenol [German] [ACD/IUPAC Name]
3-[7-(2,4-Diméthylphényl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 3-[7-(2,4-dimethylphenyl)-7H-pyrazolo[4,3-e]-1,2,4-triazolo[4,3-c]pyrimidin-3-yl]- [ACD/Index Name]
3-(7-(2,4-dimethylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl)phenol
3-[7-(2,4-Dimethyl-phenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]-phenol
847047-53-4 [RN]

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

ZINC02344827 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.766
    Molar Refractivity: 102.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.35
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.26
    ACD/KOC (pH 5.5): 1583.88
    ACD/LogD (pH 7.4): 3.34
    ACD/BCF (pH 7.4): 201.36
    ACD/KOC (pH 7.4): 1538.82
    Polar Surface Area: 81 Å2
    Polarizability: 40.7±0.5 10-24cm3
    Surface Tension: 60.3±7.0 dyne/cm
    Molar Volume: 247.8±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 3.6E-011 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):  2.552
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7277 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.01E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.628E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -18.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.5027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3183  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1270
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6856
 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):  4.8E-009 Pa (3.6E-011 mm Hg)
  Log Koa (Koawin est  ): 21.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  625 
       Octanol/air (Koa) model:  1.33E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8322 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.639E+005
      Log Koc:  5.666 

 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 = 1.840 (BCF = 69.11)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.01E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+017  hours   (5.111E+015 days)
    Half-Life from Model Lake : 1.338E+018  hours   (5.576E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       2.76e-009       3.18         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.542           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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