ChemSpider 2D Image | MFCD03717880 | C27H28N2O6

MFCD03717880

  • Molecular FormulaC27H28N2O6
  • Average mass476.521 Da
  • Monoisotopic mass476.194733 Da
  • ChemSpider ID2208169

More details:

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

2H-Pyrrol-2-one, 1-[2-(dimethylamino)ethyl]-4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-5-[3-methoxy-4-(phenylmethoxy)phenyl]- [ACD/Index Name]
5-[4-(Benzyloxy)-3-methoxyphenyl]-1-[2-(dimethylamino)ethyl]-4-(2-furoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[4-(Benzyloxy)-3-methoxyphenyl]-1-[2-(dimethylamino)ethyl]-4-(2-furoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[4-(Benzyloxy)-3-méthoxyphényl]-1-[2-(diméthylamino)éthyl]-4-(2-furoyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
609797-01-5 [RN]
MFCD03717880
1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
1-[2-(dimethylamino)ethyl]-4-(2-furylcarbonyl)-3-hydroxy-5-[3-methoxy-4-(phenylmethoxy)phenyl]-3-pyrrolin-2-one
303087-64-1 [RN]
5-(4-(Benzyloxy)-3-methoxyphenyl)-1-(2-(dimethylamino)ethyl)-4-(furan-2-carbonyl)-3-hydroxy-1H-pyrrol-2(5H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 649.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.6±3.0 kJ/mol
    Flash Point: 346.5±31.5 °C
    Index of Refraction: 1.613
    Molar Refractivity: 129.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.05
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.66
    ACD/LogD (pH 7.4): 0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.74
    Polar Surface Area: 92 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 373.1±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-018  (Modified Grain method)
    Subcooled liquid VP: 4.57E-015 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):  53.29
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.111 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.836E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.527
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0830
   Biowin2 (Non-Linear Model)     :   0.9752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8803  (months      )
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1306
   Biowin6 (MITI Non-Linear Model):   0.0131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7023
 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):  6.09E-013 Pa (4.57E-015 mm Hg)
  Log Koa (Koawin est  ): 19.527
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+006 
       Octanol/air (Koa) model:  8.26E+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 = 210.0515 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1.332E+004
      Log Koc:  4.125 

 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 = -0.387 (BCF = 0.4098)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.557E+016  hours   (2.315E+015 days)
    Half-Life from Model Lake : 6.062E+017  hours   (2.526E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       8.24e-005       1.16         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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