Found 859 results

Search term: MF = 'C_{22}H_{19}NO_{6}'
ChemSpider 2D Image | 5-(3-Ethoxyphenyl)-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C22H19NO6

5-(3-Ethoxyphenyl)-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC22H19NO6
  • Average mass393.389 Da
  • Monoisotopic mass393.121246 Da
  • ChemSpider ID2406149

More details:

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

2H-Pyrrol-2-one, 5-(3-ethoxyphenyl)-4-(2-furanylcarbonyl)-1-(2-furanylmethyl)-1,5-dihydro-3-hydroxy- [ACD/Index Name]
5-(3-Ethoxyphenyl)-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
5-(3-Ethoxyphenyl)-4-(2-furoyl)-1-(2-furylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Éthoxyphényl)-4-(2-furoyl)-1-(2-furylméthyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2-(3-ethoxyphenyl)-3-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-4-hydroxy-2H-pyrrol-5-one
5-(3-ethoxyphenyl)-4-(2-furylcarbonyl)-1-(2-furylmethyl)-3-hydroxy-3-pyrrolin-2-one
5-(3-ethoxyphenyl)-4-(furan-2-carbonyl)-1-[(furan-2-yl)methyl]-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
5-(3-ethoxyphenyl)-4-(furan-2-ylcarbonyl)-1-(furan-2-ylmethyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

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

BAS 06486718 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 601.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 317.3±31.5 °C
Index of Refraction: 1.630
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 33.71
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 288.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-015  (Modified Grain method)
    Subcooled liquid VP: 1.36E-012 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):  54.53
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.325E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -13.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0679
   Biowin2 (Non-Linear Model)     :   0.9538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3550  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6699  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2091
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7950
 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):  1.81E-010 Pa (1.36E-012 mm Hg)
  Log Koa (Koawin est  ): 15.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+004 
       Octanol/air (Koa) model:  966 
   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 = 232.2818 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 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    :  4457
      Log Koc:  3.649 

 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 = 0.074 (BCF = 1.186)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+012  hours   (6.18E+010 days)
    Half-Life from Model Lake : 1.618E+013  hours   (6.741E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       0.00681         1.06         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0967          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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