ChemSpider 2D Image | 4-(2-Furoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one | C21H23NO5

4-(2-Furoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID2399764

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-1-(2-methoxyethyl)-5-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
4-(2-Furoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(2-Furoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(2-methoxyethyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(2-Furoyl)-3-hydroxy-5-(4-isopropylphényl)-1-(2-méthoxyéthyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
4-(2-furylcarbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-[4-(methylethyl)phenyl]-3-pyrrolin-2-one
4-(furan-2-carbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
4-(furan-2-ylcarbonyl)-3-hydroxy-1-(2-methoxyethyl)-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one
488137-75-3 [RN]
AC1MK1X9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03539222 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 545.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.4±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 31.16
ACD/LogD (pH 7.4): -0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 297.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-013  (Modified Grain method)
    Subcooled liquid VP: 1.81E-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):  192.1
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.76 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 :   3.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -12.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6547
   Biowin2 (Non-Linear Model)     :   0.1502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1582
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1512
 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):  2.41E-009 Pa (1.81E-011 mm Hg)
  Log Koa (Koawin est  ): 14.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  68.5 
   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 =  99.7066 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 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    :  262.5
      Log Koc:  2.419 

 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 = -0.286 (BCF = 0.5174)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+011  hours   (1.254E+010 days)
    Half-Life from Model Lake : 3.282E+012  hours   (1.368E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00295         2.33         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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