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

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

  • Molecular FormulaC25H29NO5
  • Average mass423.501 Da
  • Monoisotopic mass423.204559 Da
  • ChemSpider ID5541090

More details:

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

1H-azepinium, 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl]methyl]hexahydro-, inner salt
2H-1-Benzopyran-2-one, 3-(3,4-dimethoxyphenyl)-8-[(hexahydro-1H-azepin-1-yl)methyl]-7-hydroxy-4-methyl- [ACD/Index Name]
8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-(1-Azepanylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
8-(1-Azépanylméthyl)-3-(3,4-diméthoxyphényl)-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-(azepan-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methyl-2H-chromen-2-one
8-(azepan-1-ium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-olate
8-(azepan-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-7-hydroxy-4-methylchromen-2-one
8-(azepanium-1-ylmethyl)-3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-7-olate
869340-82-9 [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: 606.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 320.6±31.5 °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: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 1.95
    ACD/BCF (pH 5.5): 4.13
    ACD/KOC (pH 5.5): 16.86
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 68.90
    ACD/KOC (pH 7.4): 281.18
    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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  10.1
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2496 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.750E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -14.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0888  (months      )
   Biowin4 (Primary Survey Model) :   3.3716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2708
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0734
 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):  3.15E-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 18.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  1.76E+006 
   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 = 198.9992 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.645 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 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    :  4.431E+005
      Log Koc:  5.647 

 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 = 2.838 (BCF = 688)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.059E+012  hours   (3.775E+011 days)
    Half-Life from Model Lake : 9.883E+013  hours   (4.118E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       3.62e-005       0.149        1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.4            2.88e+003    1000       
   Sediment  9.12            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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