ChemSpider 2D Image | (4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylene]-1-(3-methoxypropyl)-5-(5-methyl-2-furyl)-2,3-pyrrolidinedione | C22H23NO7

(4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylene]-1-(3-methoxypropyl)-5-(5-methyl-2-furyl)-2,3-pyrrolidinedione

  • Molecular FormulaC22H23NO7
  • Average mass413.421 Da
  • Monoisotopic mass413.147461 Da
  • ChemSpider ID4747936
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylen]-1-(3-methoxypropyl)-5-(5-methyl-2-furyl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
(4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylene]-1-(3-methoxypropyl)-5-(5-methyl-2-furyl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)méthylène]-1-(3-méthoxypropyl)-5-(5-méthyl-2-furyl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-4-[2,3-Dihydro-1,4-benzodioxin-6-yl(hydroxy)methylene]-1-(3-methoxypropyl)-5-(5-methyl-2-furyl)pyrrolidine-2,3-dione
2,3-Pyrrolidinedione, 4-[(2,3-dihydro-1,4-benzodioxin-6-yl)hydroxymethylene]-1-(3-methoxypropyl)-5-(5-methyl-2-furanyl)-, (4E)- [ACD/Index Name]
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-methoxypropyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
C22H23NO7

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 309.1±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 105.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.22
ACD/KOC (pH 5.5): 266.59
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 12.65
ACD/KOC (pH 7.4): 195.78
Polar Surface Area: 98 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 310.5±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-016  (Modified Grain method)
    Subcooled liquid VP: 2.63E-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):  1064
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4630.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.100E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -17.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.749
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0678
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2904  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0292
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3625
 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):  3.51E-011 Pa (2.63E-013 mm Hg)
  Log Koa (Koawin est  ): 17.749
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E+004 
       Octanol/air (Koa) model:  1.38E+005 
   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 = 414.5029 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.579 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.815000 E-17 cm3/molecule-sec
      Half-Life =     0.117 Days (at 7E11 mol/cm3)
      Half-Life =      2.802 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    :  10
      Log Koc:  1.000 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.92E+015  hours   (4.134E+014 days)
    Half-Life from Model Lake : 1.082E+017  hours   (4.509E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.66e-006       0.507        1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 997 hr




                    

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