ChemSpider 2D Image | 7-Hydroxy-3-phenyl-8-piperidin-1-ylmethyl-chromen-4-one | C21H21NO3

7-Hydroxy-3-phenyl-8-piperidin-1-ylmethyl-chromen-4-one

  • Molecular FormulaC21H21NO3
  • Average mass335.396 Da
  • Monoisotopic mass335.152130 Da
  • ChemSpider ID4514849

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-8-(1-piperidinylmethyl)- [ACD/Index Name]
7-Hydroxy-3-phenyl-8-(1-piperidinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-phenyl-8-(1-piperidinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-phényl-8-(1-pipéridinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-3-phenyl-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
7-Hydroxy-3-phenyl-8-piperidin-1-ylmethyl-chromen-4-one
111978-65-5 [RN]
4-oxo-3-phenyl-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate
7-hydroxy-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
7-hydroxy-3-phenyl-8-(piperidylmethyl)chromen-4-one
More...

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

AF-399/12447106 [DBID]
BAS 01220918 [DBID]
TimTec1_001650 [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: 534.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 276.8±30.1 °C
    Index of Refraction: 1.644
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 6.72
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 4.30
    ACD/KOC (pH 7.4): 27.30
    Polar Surface Area: 50 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 264.1±3.0 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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  85.19
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.484 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.232E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7652
   Biowin2 (Non-Linear Model)     :   0.6286
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2010  (months      )
   Biowin4 (Primary Survey Model) :   3.1753  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1133
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5027
 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):  1.12E-006 Pa (8.4E-009 mm Hg)
  Log Koa (Koawin est  ): 17.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68 
       Octanol/air (Koa) model:  3.91E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.8484 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.277 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.357E+004
      Log Koc:  4.867 

 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 = 1.649 (BCF = 44.62)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.058E+011  hours   (2.107E+010 days)
    Half-Life from Model Lake : 5.518E+012  hours   (2.299E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       1.41e-006       0.599        1000       
   Water     8.3             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.5             1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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