ChemSpider 2D Image | 5-(3-Chlorophenyl)-1-[2-(diethylamino)ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one | C25H27ClN2O5

5-(3-Chlorophenyl)-1-[2-(diethylamino)ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC25H27ClN2O5
  • Average mass470.945 Da
  • Monoisotopic mass470.160858 Da
  • ChemSpider ID12221037

More details:






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

2H-Pyrrol-2-one, 5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]-1,5-dihydro-3-hydroxy- [ACD/Index Name]
5-(3-Chlorophenyl)-1-[2-(diethylamino)ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Chlorophényl)-1-[2-(diéthylamino)éthyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-1-[2-(diethylamino)ethyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
(5S)-5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-ylcarbonyl)-1-[2-(diethylamino)ethyl]-5-(3-chlorophenyl)-3-hydroxy-3-pyrrolin-2-one
5-(3-chlorophenyl)-1-(2-(diethylamino)ethyl)-4-(2,3-dihydrobenzo[b][1,4]dioxine-6-carbonyl)-3-hydroxy-1H-pyrrol-2(5H)-one
5-(3-chlorophenyl)-1-(2-diethylaminoethyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
5-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-hydroxy-2,5-dihydro-1H-pyrrol-2-one
573707-41-2 [RN]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.1±3.0 kJ/mol
Flash Point: 348.6±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 124.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 1.02
ACD/KOC (pH 5.5): 6.76
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 1.10
ACD/KOC (pH 7.4): 7.23
Polar Surface Area: 79 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 355.5±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-017  (Modified Grain method)
    Subcooled liquid VP: 9.77E-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):  5.448
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7003 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.854E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -17.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7752
   Biowin2 (Non-Linear Model)     :   0.4839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6641  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3141
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0422
 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):  1.3E-012 Pa (9.77E-015 mm Hg)
  Log Koa (Koawin est  ): 19.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+006 
       Octanol/air (Koa) model:  1.84E+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 = 167.0331 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.768 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
   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    :  4102
      Log Koc:  3.613 

 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 = 0.538 (BCF = 3.448)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.748E+015  hours   (3.228E+014 days)
    Half-Life from Model Lake : 8.452E+016  hours   (3.522E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       7.3e-005        1.45         1000       
   Water     9.51            4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.46e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement