ChemSpider 2D Image | (4E)-4-[(4-Chlorophenyl)(hydroxy)methylene]-1-[3-(dimethylamino)propyl]-5-(2-furyl)-2,3-pyrrolidinedione | C20H21ClN2O4

(4E)-4-[(4-Chlorophenyl)(hydroxy)methylene]-1-[3-(dimethylamino)propyl]-5-(2-furyl)-2,3-pyrrolidinedione

  • Molecular FormulaC20H21ClN2O4
  • Average mass388.845 Da
  • Monoisotopic mass388.118988 Da
  • ChemSpider ID4665576
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-[(4-Chlorophenyl)(hydroxy)methylene]-1-[3-(dimethylamino)propyl]-5-(2-furyl)-2,3-pyrrolidinedione [ACD/IUPAC Name]
(4E)-4-[(4-Chlorophényl)(hydroxy)méthylène]-1-[3-(diméthylamino)propyl]-5-(2-furyl)-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]
(4E)-4-[(4-Chlorphenyl)(hydroxy)methylen]-1-[3-(dimethylamino)propyl]-5-(2-furyl)-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
2,3-Pyrrolidinedione, 4-[(4-chlorophenyl)hydroxymethylene]-1-[3-(dimethylamino)propyl]-5-(2-furanyl)-, (4E)- [ACD/Index Name]
(E)-(4-chlorophenyl)-[1-[3-(dimethylazaniumyl)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
(E)-(4-chlorophenyl){1-[3-(dimethylammonio)propyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene}methanolate
c20h21cln2o4

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

BAS 03302541 [DBID]
EU-0044129 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 546.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 284.0±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 101.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.11
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.09
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.15
Polar Surface Area: 74 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 294.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-014  (Modified Grain method)
    Subcooled liquid VP: 3.7E-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):  95.53
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.99E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.801E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -17.787  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5436
   Biowin2 (Non-Linear Model)     :   0.0501
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9842  (months      )
   Biowin4 (Primary Survey Model) :   3.1683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0388
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7923
 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):  4.93E-010 Pa (3.7E-012 mm Hg)
  Log Koa (Koawin est  ): 19.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E+003 
       Octanol/air (Koa) model:  1.04E+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 = 241.4418 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 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
   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    :  872
      Log Koc:  2.941 

 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 = 0.720 (BCF = 5.247)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.99E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+016  hours   (1.206E+015 days)
    Half-Life from Model Lake : 3.157E+017  hours   (1.315E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.19e-007       0.696        1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

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