ChemSpider 2D Image | (5R,10bS)-5-Ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C19H20N2O

(5R,10bS)-5-Ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC19H20N2O
  • Average mass292.375 Da
  • Monoisotopic mass292.157562 Da
  • ChemSpider ID5514678

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R,10bS)-5-Ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
(5R,10bS)-5-Ethyl-5-methyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
(5R,10bS)-5-Éthyl-5-méthyl-2-phényl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 5-ethyl-1,10b-dihydro-5-methyl-2-phenyl-, (5R,10bS)- [ACD/Index Name]

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

ZINC04301342 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 413.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 204.1±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 300.13
ACD/KOC (pH 5.5): 2043.44
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 311.14
ACD/KOC (pH 7.4): 2118.41
Polar Surface Area: 25 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 43.4±7.0 dyne/cm
Molar Volume: 250.0±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) =  6.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-007  (Modified Grain method)
    Subcooled liquid VP: 8.98E-006 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):  0.04751
       log Kow used: 6.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.39  (KowWin est)
  Log Kaw used:  -5.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6844
   Biowin2 (Non-Linear Model)     :   0.7651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3048  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2393
   Biowin6 (MITI Non-Linear Model):   0.1048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1809
 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):  0.0012 Pa (8.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00251 
       Octanol/air (Koa) model:  0.0944 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.083 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.883 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.1924 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.672E+005
      Log Koc:  5.427 

 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 = 4.220 (BCF = 1.659e+004)
       log Kow used: 6.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6419  hours   (267.5 days)
    Half-Life from Model Lake : 7.017E+004  hours   (2924 days)

 Removal In Wastewater Treatment:
    Total removal:              93.26  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.49  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       0.0717          5.22         1000       
   Water     2.8             900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  64              8.1e+003     0          
     Persistence Time: 2.88e+003 hr

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