ChemSpider 2D Image | (4E)-4-{[4-(Allyloxy)phenyl](hydroxy)methylene}-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-2,3-pyrrolidinedione | C25H26Cl2N2O4

(4E)-4-{[4-(Allyloxy)phenyl](hydroxy)methylene}-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-2,3-pyrrolidinedione

  • Molecular FormulaC25H26Cl2N2O4
  • Average mass489.391 Da
  • Monoisotopic mass488.126953 Da
  • ChemSpider ID4668853

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-{[4-(Allyloxy)phenyl](hydroxy)methylen}-5-(3,4-dichlorphenyl)-1-[3-(dimethylamino)propyl]-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
(4E)-4-{[4-(Allyloxy)phenyl](hydroxy)methylene}-5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-4-{[4-(Allyloxy)phényl](hydroxy)méthylène}-5-(3,4-dichlorophényl)-1-[3-(diméthylamino)propyl]-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 5-(3,4-dichlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy[4-(2-propen-1-yloxy)phenyl]methylene]-, (4E)- [ACD/Index Name]
(E)-[2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
(E)-{2-(3,4-dichlorophenyl)-1-[3-(dimethylammonio)propyl]-4,5-dioxopyrrolidin-3-ylidene}[4-(prop-2-en-1-yloxy)phenyl]methanolate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 635.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.8±3.0 kJ/mol
    Flash Point: 338.4±34.3 °C
    Index of Refraction: 1.608
    Molar Refractivity: 129.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 1.76
    ACD/BCF (pH 5.5): 3.17
    ACD/KOC (pH 5.5): 15.20
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 3.36
    ACD/KOC (pH 7.4): 16.11
    Polar Surface Area: 70 Å2
    Polarizability: 51.5±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 376.0±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-017  (Modified Grain method)
    Subcooled liquid VP: 7.88E-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):  0.2937
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.080283 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.785E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -19.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4452
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4973  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9350  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0685
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2111
 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):  1.05E-012 Pa (7.88E-015 mm Hg)
  Log Koa (Koawin est  ): 23.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+006 
       Octanol/air (Koa) model:  2.93E+010 
   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 = 197.2321 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.849999 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.852 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    :  6438
      Log Koc:  3.809 

 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 = 2.415 (BCF = 260)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.631E+017  hours   (2.346E+016 days)
    Half-Life from Model Lake : 6.143E+018  hours   (2.56E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       8.57e-007       0.764        1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

    Click to predict properties on the Chemicalize site


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