ChemSpider 2D Image | (5R)-4-(2-Furoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-[(2R)-tetrahydro-2-furanylmethyl]-1,5-dihydro-2H-pyrrol-2-one | C21H21NO6

(5R)-4-(2-Furoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-[(2R)-tetrahydro-2-furanylmethyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC21H21NO6
  • Average mass383.395 Da
  • Monoisotopic mass383.136902 Da
  • ChemSpider ID850159

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(5R)-4-(2-Furoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-[(2R)-tetrahydro-2-furanylmethyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5R)-4-(2-Furoyl)-3-hydroxy-5-(4-methoxyphenyl)-1-[(2R)-tetrahydro-2-furanylmethyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
(5R)-4-(2-Furoyl)-3-hydroxy-5-(4-méthoxyphényl)-1-[(2R)-tétrahydro-2-furanylméthyl]-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 4-(2-furanylcarbonyl)-1,5-dihydro-3-hydroxy-5-(4-methoxyphenyl)-1-[[(2R)-tetrahydro-2-furanyl]methyl]-, (5R)- [ACD/Index Name]

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

ZINC00625816 [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: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 315.3±30.1 °C
Index of Refraction: 1.615
Molar Refractivity: 99.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.89
ACD/LogD (pH 7.4): -1.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 57.9±3.0 dyne/cm
Molar Volume: 283.9±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-014  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  492.2
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  611.42 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 :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.4352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3429
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0793
 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):  3.81E-010 Pa (2.86E-012 mm Hg)
  Log Koa (Koawin est  ): 16.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+003 
       Octanol/air (Koa) model:  6.07E+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 = 121.4632 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 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    :  131.5
      Log Koc:  2.119 

 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 = -0.732 (BCF = 0.1854)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+014  hours   (4.303E+012 days)
    Half-Life from Model Lake : 1.127E+015  hours   (4.695E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       7.07e-005       1.94         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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