ChemSpider 2D Image | 5,5-Dimethyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine | C18H18N2O

5,5-Dimethyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

  • Molecular FormulaC18H18N2O
  • Average mass278.348 Da
  • Monoisotopic mass278.141907 Da
  • ChemSpider ID2111937

More details:

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

4,4-Dimethyl-2-phenyl-1,9b-dihydro-5-oxa-3,3a-diaza-cyclopenta[a]naphthalene
5,5-Dimethyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazin [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-phenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [ACD/IUPAC Name]
5,5-Diméthyl-2-phényl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyrazolo[1,5-c][1,3]benzoxazine, 1,10b-dihydro-5,5-dimethyl-2-phenyl- [ACD/Index Name]
140473-03-6 [RN]
5,5-dimethyl-2-phenyl-5,10b-dihydro-1H-benzo[e]pyrazolo[1,5-c][1,3]oxazine
6,6-dimethyl-9-phenyl-10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine
7,7-dimethyl-4-phenyl-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraene

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

BAS 00560459 [DBID]
CBDivE_008645 [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: 400.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.2±3.0 kJ/mol
    Flash Point: 196.1±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 83.9±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 180.49
    ACD/KOC (pH 5.5): 1419.96
    ACD/LogD (pH 7.4): 3.29
    ACD/BCF (pH 7.4): 187.11
    ACD/KOC (pH 7.4): 1472.05
    Polar Surface Area: 25 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 233.9±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.72E-005 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):  0.1503
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.976E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -5.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6911
   Biowin2 (Non-Linear Model)     :   0.7990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3358  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2316
   Biowin6 (MITI Non-Linear Model):   0.1025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2069
 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):  0.00229 Pa (1.72E-005 mm Hg)
  Log Koa (Koawin est  ): 11.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.0407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0451 
       Mackay model           :  0.0947 
       Octanol/air (Koa) model:  0.765 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2321 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0699 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+005
      Log Koc:  5.129 

 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 = 3.842 (BCF = 6947)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8351  hours   (347.9 days)
    Half-Life from Model Lake : 9.124E+004  hours   (3802 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.0854          5.55         1000       
   Water     4.4             900          1000       
   Soil      39.5            1.8e+003     1000       
   Sediment  56              8.1e+003     0          
     Persistence Time: 2.47e+003 hr

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