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ChemSpider 2D Image | (4E)-5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylene]-2,3-pyrrolidinedione | C22H23NO7

(4E)-5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylene]-2,3-pyrrolidinedione

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID4800580
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylen]-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
(4E)-5-(3,4-Dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylene]-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-5-(3,4-Diméthoxyphényl)-1-(2-hydroxyéthyl)-4-[hydroxy(4-méthoxyphényl)méthylène]-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy(4-methoxyphenyl)methylene]-, (4E)- [ACD/Index Name]
(4E)-5-(3,4-dimethoxyphenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
C22H23NO7
CLNQAVONTQMAAY-CZIZESTLSA-N

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

Density: 1.3±0.1 g/cm3
Boiling Point: 626.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 332.8±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.45
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 106 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 312.7±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) =  0.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-017  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  524
       log Kow used: 0.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (KowWin est)
  Log Kaw used:  -19.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4741
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3769  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9469  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6646
   Biowin6 (MITI Non-Linear Model):   0.3713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2461
 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):  7.17E-013 Pa (5.38E-015 mm Hg)
  Log Koa (Koawin est  ): 20.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E+006 
       Octanol/air (Koa) model:  6.1E+007 
   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 = 134.4382 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.955 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  21.8
      Log Koc:  1.338 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.917E+018  hours   (7.988E+016 days)
    Half-Life from Model Lake : 2.091E+019  hours   (8.714E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.59e-006       0.98         1000       
   Water     42.6            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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