ChemSpider 2D Image | 2,5,9-Trimethyl-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one | C27H27NO4

2,5,9-Trimethyl-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC27H27NO4
  • Average mass429.508 Da
  • Monoisotopic mass429.194000 Da
  • ChemSpider ID20307749

More details:






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

2,5,9-Trimethyl-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
2,5,9-Trimethyl-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
2,5,9-Triméthyl-6-[2-oxo-2-(1-pipéridinyl)éthyl]-3-phényl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 2,5,9-trimethyl-6-[2-oxo-2-(1-piperidinyl)ethyl]-3-phenyl- [ACD/Index Name]
2,5,9-trimethyl-6-(2-oxo-2-piperidin-1-ylethyl)-3-phenylfuro[3,2-g]chromen-7-one
2,5,9-Trimethyl-6-(2-oxo-2-piperidin-1-yl-ethyl)-3-phenyl-furo[3,2-g]chromen-7-one
2,5,9-trimethyl-6-[2-oxo-2-(piperidin-1-yl)ethyl]-3-phenyl-7H-furo[3,2-g]chromen-7-one
4,7,9-trimethyl-3-(2-oxo-2-piperidylethyl)-6-phenylfurano[3,2-g]chromen-2-one
C27H27NO4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 636.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.0±3.0 kJ/mol
Flash Point: 338.7±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 122.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13147.87
ACD/KOC (pH 5.5): 30893.37
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13147.87
ACD/KOC (pH 7.4): 30893.37
Polar Surface Area: 60 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 352.6±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-014  (Modified Grain method)
    Subcooled liquid VP: 1.7E-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):  0.01352
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021252 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.413E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1648
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2083  (months      )
   Biowin4 (Primary Survey Model) :   3.5303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1854
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3115
 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):  2.27E-009 Pa (1.7E-011 mm Hg)
  Log Koa (Koawin est  ): 17.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E+003 
       Octanol/air (Koa) model:  5.89E+004 
   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 = 180.4703 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2.959E+006
      Log Koc:  6.471 

 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 = 3.962 (BCF = 9171)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.037E+010  hours   (4.321E+008 days)
    Half-Life from Model Lake : 1.131E+011  hours   (4.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00284         0.255        1000       
   Water     2.79            1.44e+003    1000       
   Soil      37.6            2.88e+003    1000       
   Sediment  59.6            1.3e+004     0          
     Persistence Time: 3.95e+003 hr




                    

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