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ChemSpider 2D Image | 1'-Benzyl-7-methoxy-spiro[chromane-2,4'-piperidine]-4-one | C21H23NO3

1'-Benzyl-7-methoxy-spiro[chromane-2,4'-piperidine]-4-one

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID9690357

More details:

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

1'-Benzyl-7-methoxy-spiro[chromane-2,4'-piperidine]-4-one
1'-Benzyl-7-methoxyspiro[chromene-2,4'-piperidin]-4(3H)-on [German] [ACD/IUPAC Name]
1'-Benzyl-7-methoxyspiro[chromene-2,4'-piperidin]-4(3H)-one [ACD/IUPAC Name]
1'-Benzyl-7-méthoxyspiro[chromene-2,4'-piperidin]-4(3H)-one [French] [ACD/IUPAC Name]
868361-89-1 [RN]
Spiro[2H-1-benzopyran-2,4'-piperidin]-4(3H)-one, 7-methoxy-1'-(phenylmethyl)- [ACD/Index Name]
[868361-89-1] [RN]
136081-84-0 [RN]
1'-benzyl-7-methoxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-4-one
1'-Benzyl-7-methoxyspiro[1-benzopyran-2,4'-piperidin]-4(3H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06738865 [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: 503.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.3±3.0 kJ/mol
    Flash Point: 258.3±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 96.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.08
    ACD/LogD (pH 5.5): 1.31
    ACD/BCF (pH 5.5): 1.32
    ACD/KOC (pH 5.5): 7.27
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 58.39
    ACD/KOC (pH 7.4): 321.35
    Polar Surface Area: 39 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 53.7±5.0 dyne/cm
    Molar Volume: 274.9±5.0 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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.84E-009  (Modified Grain method)
    Subcooled liquid VP: 4.25E-007 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):  36.02
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.663E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5965
   Biowin2 (Non-Linear Model)     :   0.5284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8699  (months      )
   Biowin4 (Primary Survey Model) :   3.0564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3084
   Biowin6 (MITI Non-Linear Model):   0.1054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8411
 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):  5.67E-005 Pa (4.25E-007 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  74.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.657 
       Mackay model           :  0.809 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.3773 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.054 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.733 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.546E+004
      Log Koc:  4.189 

 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 = 1.453 (BCF = 28.36)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+009  hours   (7.17E+007 days)
    Half-Life from Model Lake : 1.877E+010  hours   (7.822E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       1.07e-005       0.835        1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.98            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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