ChemSpider 2D Image | AP-2238 | C26H25NO4

AP-2238

  • Molecular FormulaC26H25NO4
  • Average mass415.481 Da
  • Monoisotopic mass415.178345 Da
  • ChemSpider ID8020463

More details:

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

2H-1-Benzopyran-2-one, 6,7-dimethoxy-3-[4-[[methyl(phenylmethyl)amino]methyl]phenyl]- [ACD/Index Name]
3-(4-{[Benzyl(methyl)amino]methyl}phenyl)-6,7-dimethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-(4-{[Benzyl(methyl)amino]methyl}phenyl)-6,7-dimethoxy-2H-chromen-2-one [ACD/IUPAC Name]
3-(4-{[Benzyl(méthyl)amino]méthyl}phényl)-6,7-diméthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
545225E0BC
553681-56-4 [RN]
AP-2238
2H-1-Benzopyran-2-one, 6,7-dimethoxy-3-(4-((methyl(phenylmethyl)amino)methyl)phenyl)-
3-(4-((benzyl(methyl)amino)methyl)phenyl)-6,7-dimethoxy-2H-chromen-2-one
3-[4-[(benzyl-methyl-amino)methyl]phenyl]-6,7-dimethoxy-coumarin
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.613
Molar Refractivity: 120.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 28.45
ACD/KOC (pH 5.5): 92.03
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1365.84
ACD/KOC (pH 7.4): 4418.71
Polar Surface Area: 48 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 344.6±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.08E-012  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  4.515
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.940E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -11.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9106
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0722  (months      )
   Biowin4 (Primary Survey Model) :   3.3484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1118
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8693
 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):  1.15E-007 Pa (8.63E-010 mm Hg)
  Log Koa (Koawin est  ): 16.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.1 
       Octanol/air (Koa) model:  2.99E+003 
   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 = 144.1476 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.890 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.647E+005
      Log Koc:  5.667 

 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 = 2.675 (BCF = 473.1)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.481E+010  hours   (1.034E+009 days)
    Half-Life from Model Lake : 2.707E+011  hours   (1.128E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.000348        0.677        1000       
   Water     8               1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  5.97            1.3e+004     0          
     Persistence Time: 3e+003 hr

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