ChemSpider 2D Image | 2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE | C20H21N3O4

2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE

  • Molecular FormulaC20H21N3O4
  • Average mass367.398 Da
  • Monoisotopic mass367.153198 Da
  • ChemSpider ID394415

More details:

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

1,2,4-Triazine-3,5(2H,4H)-dione, 2-[4-[4-hydroxy-3-(1-methylethyl)phenoxy]-3,5-dimethylphenyl]- [ACD/Index Name]
2-[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-1,2,4-triazin-3,5(2H,4H)-dion [German] [ACD/IUPAC Name]
2-[4-(4-Hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-1,2,4-triazine-3,5(2H,4H)-dione [ACD/IUPAC Name]
2-[4-(4-Hydroxy-3-isopropylphénoxy)-3,5-diméthylphényl]-1,2,4-triazine-3,5(2H,4H)-dione [French] [ACD/IUPAC Name]
2-[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-2H-[1,2,4]TRIAZINE-3,5-DIONE
[4-(4-HYDROXY-3-ISOPROPYL-PHENOXY)-3,5-DIMETHYL-PHENYL]-6-AZAURACIL
2-[4-(4-hydroxy-3-isopropylphenoxy)-3,5-dimethylphenyl]-4H-1,2,4-triazine-3,5-dione
2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
CHEMBL125381
PFA

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: 1.625
Molar Refractivity: 100.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 124.98
ACD/KOC (pH 5.5): 1081.39
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 20.97
ACD/KOC (pH 7.4): 181.47
Polar Surface Area: 91 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 284.0±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  639.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-016  (Modified Grain method)
    Subcooled liquid VP: 4.28E-013 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):  11.61
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5893 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.881E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -11.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9844
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1610  (months      )
   Biowin4 (Primary Survey Model) :   3.2289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0061
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3269
 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):  5.71E-011 Pa (4.28E-013 mm Hg)
  Log Koa (Koawin est  ): 15.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.26E+004 
       Octanol/air (Koa) model:  635 
   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 = 129.8681 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.988 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    :  1.79E+004
      Log Koc:  4.253 

 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 = 2.187 (BCF = 153.7)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.113E+010  hours   (8.806E+008 days)
    Half-Life from Model Lake : 2.306E+011  hours   (9.607E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.0473          1.98         1000       
   Water     13.1            1.44e+003    1000       
   Soil      84.7            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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