ChemSpider 2D Image | 8-[(2-Ethyl-1-piperidinyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one | C24H27NO4

8-[(2-Ethyl-1-piperidinyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one

  • Molecular FormulaC24H27NO4
  • Average mass393.475 Da
  • Monoisotopic mass393.194000 Da
  • ChemSpider ID4505574

More details:

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

4H-1-Benzopyran-4-one, 8-[(2-ethyl-1-piperidinyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)- [ACD/Index Name]
8-[(2-Ethyl-1-piperidinyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-[(2-Ethyl-1-piperidinyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
8-[(2-Éthyl-1-pipéridinyl)méthyl]-7-hydroxy-3-(2-méthoxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-4H-chromen-4-one
8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
8-[(2-ethylpiperidyl)methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one

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

AE-641/14616006 [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: 578.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 303.8±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 111.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.89
ACD/KOC (pH 5.5): 9.03
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 6.31
ACD/KOC (pH 7.4): 30.16
Polar Surface Area: 59 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 325.7±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) =  5.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 5.34E-010 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):  5.392
       log Kow used: 5.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.547 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 :   2.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.534E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.13  (KowWin est)
  Log Kaw used:  -14.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7414
   Biowin2 (Non-Linear Model)     :   0.5376
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9925  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1705
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4211
 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):  7.12E-008 Pa (5.34E-010 mm Hg)
  Log Koa (Koawin est  ): 19.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.1 
       Octanol/air (Koa) model:  3.66E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 349.6058 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.028 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.708E+005
      Log Koc:  5.232 

 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 = 2.411 (BCF = 257.9)
       log Kow used: 5.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.255E+012  hours   (2.19E+011 days)
    Half-Life from Model Lake : 5.733E+013  hours   (2.389E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.42  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.72  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       2.04e-006       0.573        1000       
   Water     5.63            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  22.7            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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