ChemSpider 2D Image | dizatrifone | C21H21N3O3

dizatrifone

  • Molecular FormulaC21H21N3O3
  • Average mass363.410 Da
  • Monoisotopic mass363.158295 Da
  • ChemSpider ID59242

More details:

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

1,2,4-Triazin-3(2H)-one, 2-(cyclopropylmethyl)-5,6-bis(4-methoxyphenyl)- [ACD/Index Name]
2-(Cyclopropylmethyl)-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3(2H)-on [German] [ACD/IUPAC Name]
2-(Cyclopropylmethyl)-5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3(2H)-one [ACD/IUPAC Name]
2-(Cyclopropylméthyl)-5,6-bis(4-méthoxyphényl)-1,2,4-triazin-3(2H)-one [French] [ACD/IUPAC Name]
92257-40-4 [RN]
dizatrifona [Spanish] [INN]
dizatrifone [INN]
dizatrifonum [Latin] [INN]
дизатрифон [Russian] [INN]
ديزاتريفون [Arabic] [INN]
More...

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

5706 [DBID]
913423W85V [DBID]
UNII:913423W85V [DBID]
UNII-913423W85V [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: 502.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.2±3.0 kJ/mol
Flash Point: 257.7±32.9 °C
Index of Refraction: 1.638
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 2.98
ACD/BCF (pH 5.5): 109.19
ACD/KOC (pH 5.5): 1001.27
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 109.19
ACD/KOC (pH 7.4): 1001.27
Polar Surface Area: 63 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 285.2±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2.83E-008 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):  0.1413
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040505 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.746E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8384
   Biowin2 (Non-Linear Model)     :   0.9125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2798  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1893
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0949
 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):  3.77E-006 Pa (2.83E-008 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  92.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.966 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.0934 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.65E+006
      Log Koc:  6.217 

 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 = 3.412 (BCF = 2582)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.86E+007  hours   (3.275E+006 days)
    Half-Life from Model Lake : 8.575E+008  hours   (3.573E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.00327         4.34         1000       
   Water     6.39            900          1000       
   Soil      63.8            1.8e+003     1000       
   Sediment  29.8            8.1e+003     0          
     Persistence Time: 2.53e+003 hr

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