ChemSpider 2D Image | 8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one | C25H29NO5

8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID1168781

More details:

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

4H-1-Benzopyran-4-one, 3-(3,4-dimethoxyphenyl)-8-[(hexahydro-1H-azepin-1-yl)methyl]-7-hydroxy-2-methyl- [ACD/Index Name]
8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-on [German] [ACD/IUPAC Name]
8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one [ACD/IUPAC Name]
8-(1-Azépanylméthyl)-3-(3,4-diméthoxyphényl)-7-hydroxy-2-méthyl-4H-chromén-4-one [French] [ACD/IUPAC Name]
8-(azepan-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
8-(azaperhydroepinylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methylchromen-4-one
8-(azepan-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methylchromen-4-one
8-(azepanium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-olate
8-[(azepan-1-yl)methyl]-3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-4H-chromen-4-one
845627-97-6 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.3±3.0 kJ/mol
    Flash Point: 315.3±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 118.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 1.26
    ACD/KOC (pH 5.5): 7.47
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 4.80
    ACD/KOC (pH 7.4): 28.34
    Polar Surface Area: 68 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 347.8±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-013  (Modified Grain method)
    Subcooled liquid VP: 9.41E-011 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):  6.407
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2692 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 :   1.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.966E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -15.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.8779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8680  (months      )
   Biowin4 (Primary Survey Model) :   3.1975  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2400
   Biowin6 (MITI Non-Linear Model):   0.0357
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4592
 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):  1.25E-008 Pa (9.41E-011 mm Hg)
  Log Koa (Koawin est  ): 20.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  239 
       Octanol/air (Koa) model:  2.64E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.1417 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.250000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   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    :  5.102E+005
      Log Koc:  5.708 

 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 = 2.176 (BCF = 149.9)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.824E+013  hours   (3.26E+012 days)
    Half-Life from Model Lake : 8.535E+014  hours   (3.556E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       9.5e-007        0.262        1000       
   Water     6.77            1.44e+003    1000       
   Soil      79              2.88e+003    1000       
   Sediment  14.2            1.3e+004     0          
     Persistence Time: 3.32e+003 hr

    Click to predict properties on the Chemicalize site


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