ChemSpider 2D Image | 1-(7'-Methoxy-2'-phenyl-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl)ethanone | C23H25N3O3

1-(7'-Methoxy-2'-phenyl-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl)ethanone

  • Molecular FormulaC23H25N3O3
  • Average mass391.463 Da
  • Monoisotopic mass391.189606 Da
  • ChemSpider ID2408996

More details:

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

1-(7'-Methoxy-2'-phenyl-1',10b'-dihydro-1H-spiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazin]-1-yl)ethanone [ACD/IUPAC Name]
Ethanone, 1-(1',10'b-dihydro-7'-methoxy-2'-phenylspiro[piperidine-4,5'-[5H]pyrazolo[1,5-c][1,3]benzoxazin]-1-yl)- [ACD/Index Name]
1-(7-methoxy-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4-piperidin]-1-yl)ethan-1-one
1-(7-methoxy-2-phenyl-1,10b-dihydrospiro[benzo[e]pyrazolo[1,5-c][1,3]oxazine-5,4'-piperidin]-1'-yl)ethanone
1-(7-methoxy-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
1-{10'-methoxy-4'-phenyl-8'-oxa-5',6'-diazaspiro[piperidine-4,7'-tricyclo[7.4.0.02,6]tridecane]-1'(9'),4',10',12'-tetraen-1-yl}ethan-1-one
14-acetyl-4-methoxy-9-phenylspiro[10aH-benzo[e]2-pyrazolino[1,5-c]1,3-oxazine-6,4'-piperidine]
1-acetyl-7'-methoxy-2'-phenyl-1',10b'-dihydrospiro[piperidine-4,5'-pyrazolo[1,5-c][1,3]benzoxazine]
496021-87-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

A3106/0131539 [DBID]
BAS 07777597 [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: 580.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.8±32.9 °C
    Index of Refraction: 1.658
    Molar Refractivity: 110.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 38.43
    ACD/KOC (pH 5.5): 471.17
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 39.29
    ACD/KOC (pH 7.4): 481.72
    Polar Surface Area: 54 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 50.5±7.0 dyne/cm
    Molar Volume: 300.3±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.94E-009 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):  0.1715
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -12.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9793
   Biowin2 (Non-Linear Model)     :   0.9911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9735  (months      )
   Biowin4 (Primary Survey Model) :   3.4941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2877
   Biowin6 (MITI Non-Linear Model):   0.0831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9814
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  2.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9271 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.402E+005
      Log Koc:  5.532 

 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 = 3.181 (BCF = 1518)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+011  hours   (1.625E+010 days)
    Half-Life from Model Lake : 4.255E+012  hours   (1.773E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       1.67e-006       2.65         1000       
   Water     6               1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.55e+003 hr

    Click to predict properties on the Chemicalize site


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