ChemSpider 2D Image | 7'-Methoxy-2'-(4-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] | C23H27N3O3

7'-Methoxy-2'-(4-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]

  • Molecular FormulaC23H27N3O3
  • Average mass393.479 Da
  • Monoisotopic mass393.205231 Da
  • ChemSpider ID3013506

More details:

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

7'-Methoxy-2'-(4-methoxyphenyl)-1-methyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine] [ACD/IUPAC Name]
Spiro[piperidine-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazine], 1',10'b-dihydro-7'-methoxy-2'-(4-methoxyphenyl)-1-methyl- [ACD/Index Name]
10'-methoxy-4'-(4-methoxyphenyl)-1-methyl-8'-oxa-5',6'-diazaspiro[piperidine-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraene
374914-93-9 [RN]
4-methoxy-9-(4-methoxyphenyl)-14-methylspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,4'-piperidine]
7-methoxy-2-(4-methoxyphenyl)-1'-methyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidine]
7-methoxy-2-(4-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 529.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.8±32.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 6.12
    Polar Surface Area: 47 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 46.6±7.0 dyne/cm
    Molar Volume: 308.6±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.86E-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):  0.05076
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.692E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5668
   Biowin2 (Non-Linear Model)     :   0.5548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6883  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2576
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5127
 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):  6.48E-006 Pa (4.86E-008 mm Hg)
  Log Koa (Koawin est  ): 16.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.463 
       Octanol/air (Koa) model:  2.2E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.3691 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.698E+006
      Log Koc:  6.230 

 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 = 3.647 (BCF = 4433)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.76E+009  hours   (4.067E+008 days)
    Half-Life from Model Lake : 1.065E+011  hours   (4.436E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       3.62e-006       1.4          1000       
   Water     1.72            4.32e+003    1000       
   Soil      67.6            8.64e+003    1000       
   Sediment  30.7            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

    Click to predict properties on the Chemicalize site


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