ChemSpider 2D Image | 4-(2,3-Dihydro-4H-naphtho[2,3-b][1,4]oxazin-4-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one | C24H23N3O2

4-(2,3-Dihydro-4H-naphtho[2,3-b][1,4]oxazin-4-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

  • Molecular FormulaC24H23N3O2
  • Average mass385.458 Da
  • Monoisotopic mass385.179016 Da
  • ChemSpider ID4956546

More details:






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

3H-Pyrazol-3-one, 4-((2,3-dihydro-4H-naphth(2,3-b)-1,4-oxazin-4-yl)methyl)-1,2-dihydro-1,5-dimethyl-2-phenyl-
3H-Pyrazol-3-one, 4-[(2,3-dihydro-4H-naphth[2,3-b]-1,4-oxazin-4-yl)methyl]-1,2-dihydro-1,5-dimethyl-2-phenyl- [ACD/Index Name]
4-(2,3-Dihydro-4H-naphtho[2,3-b][1,4]oxazin-4-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-4H-naphtho[2,3-b][1,4]oxazin-4-ylmethyl)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
4-(2,3-Dihydro-4H-naphto[2,3-b][1,4]oxazin-4-ylméthyl)-1,5-diméthyl-2-phényl-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1,5-dimethyl-4-({2H,3H,4H-naphtho[2,3-b][1,4]oxazin-4-yl}methyl)-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
1,5-dimethyl-4-{2H,3H-naphtho[2,3-b][1,4]oxazin-4-ylmethyl}-2-phenylpyrazol-3-one
1-Phenyl-2,3-dimethyl-4-naphthalanmorpholinomethylpyrazolin-5-one
61517-79-1 [RN]
PDNMP

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.2±32.9 °C
Index of Refraction: 1.666
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.44
ACD/KOC (pH 5.5): 1828.97
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.63
ACD/KOC (pH 7.4): 1830.33
Polar Surface Area: 36 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 306.9±3.0 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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-012  (Modified Grain method)
    Subcooled liquid VP: 7.51E-010 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):  3.037
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -12.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6188
   Biowin2 (Non-Linear Model)     :   0.3451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0564  (months      )
   Biowin4 (Primary Survey Model) :   3.0856  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1441
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2655
 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):  1E-007 Pa (7.51E-010 mm Hg)
  Log Koa (Koawin est  ): 16.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30 
       Octanol/air (Koa) model:  8.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 283.0130 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.211 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.564E+005
      Log Koc:  5.409 

 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 = 2.089 (BCF = 122.7)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.72E+011  hours   (1.55E+010 days)
    Half-Life from Model Lake : 4.058E+012  hours   (1.691E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.81e-005       0.729        1000       
   Water     9               1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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