ChemSpider 2D Image | MFCD03837919 | C23H25NO7

MFCD03837919

  • Molecular FormulaC23H25NO7
  • Average mass427.447 Da
  • Monoisotopic mass427.163116 Da
  • ChemSpider ID2199741

More details:

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

2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-5-[3-methoxy-4-(2-propen-1-yloxy)phenyl]-1-(3-methoxypropyl)- [ACD/Index Name]
5-[4-(Allyloxy)-3-methoxyphenyl]-4-(2-furoyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-[4-(Allyloxy)-3-methoxyphenyl]-4-(2-furoyl)-3-hydroxy-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-[4-(Allyloxy)-3-méthoxyphényl]-4-(2-furoyl)-3-hydroxy-1-(3-méthoxypropyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
609797-04-8 [RN]
MFCD03837919
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-prop-2-enoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-3-hydroxy-5-(3-methoxy-4-prop-2-enyloxyphenyl)-1-(3-methoxypropyl)-3-pyrrolin-2-one
4-(furan-2-carbonyl)-3-hydroxy-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-1-(3-methoxypropyl)-2,5-dihydro-1H-pyrrol-2-one
4-(furan-2-ylcarbonyl)-3-hydroxy-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-1-(3-methoxypropyl)-1,5-dihydro-2H-pyrrol-2-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/41898935 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±3.0 kJ/mol
    Flash Point: 319.6±31.5 °C
    Index of Refraction: 1.576
    Molar Refractivity: 112.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 0.92
    ACD/BCF (pH 5.5): 1.67
    ACD/KOC (pH 5.5): 25.40
    ACD/LogD (pH 7.4): -0.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 98 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 339.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.92E-013 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):  213.4
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.383 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.400E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -15.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8362
   Biowin2 (Non-Linear Model)     :   0.7961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2129  (months      )
   Biowin4 (Primary Survey Model) :   3.6882  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4945
   Biowin6 (MITI Non-Linear Model):   0.1509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7074
 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):  5.23E-011 Pa (3.92E-013 mm Hg)
  Log Koa (Koawin est  ): 16.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+004 
       Octanol/air (Koa) model:  7.24E+003 
   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 = 164.1510 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 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    :  172.5
      Log Koc:  2.237 

 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 = -0.651 (BCF = 0.2233)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.035E+014  hours   (4.311E+012 days)
    Half-Life from Model Lake : 1.129E+015  hours   (4.703E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.000463        1.38         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0915          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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