Found 1450 results

Search term: MF = 'C_{20}H_{20}ClNO_{5}'
ChemSpider 2D Image | 5-(3-Chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one | C20H20ClNO5

5-(3-Chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC20H20ClNO5
  • Average mass389.829 Da
  • Monoisotopic mass389.102997 Da
  • ChemSpider ID2399857

More details:

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

2H-Pyrrol-2-one, 5-(3-chlorophenyl)-1,5-dihydro-3-hydroxy-1-(3-methoxypropyl)-4-[(5-methyl-2-furanyl)carbonyl]- [ACD/Index Name]
5-(3-Chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
5-(3-Chlorophényl)-3-hydroxy-1-(3-méthoxypropyl)-4-(5-méthyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
5-(3-Chlorphenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methyl-2-furoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
2-(3-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
384359-43-7 [RN]
5-(3-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-(5-methylfuran-2-carbonyl)-2,5-dihydro-1H-pyrrol-2-one
5-(3-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(5-methyl(2-furyl))carbonyl]-3-pyrrolin-2-one
5-(3-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(5-methylfuran-2-yl)carbonyl]-1,5-dihydro-2H-pyrrol-2-one
5-(3-chlorophenyl)-3-hydroxy-1-(3-methoxypropyl)-4-[(5-methylfuran-2-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-one
More...

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

BAS 03539499 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 302.9±30.1 °C
    Index of Refraction: 1.600
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 4.71
    ACD/KOC (pH 5.5): 53.46
    ACD/LogD (pH 7.4): -0.25
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 80 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 291.7±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-014  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  92.14
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  107.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4626
   Biowin2 (Non-Linear Model)     :   0.0173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1308  (months      )
   Biowin4 (Primary Survey Model) :   3.3543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5633
 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):  8.84E-010 Pa (6.63E-012 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+003 
       Octanol/air (Koa) model:  208 
   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 = 150.0459 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 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
   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    :  257.1
      Log Koc:  2.410 

 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 = -0.111 (BCF = 0.7737)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.531E+011  hours   (2.305E+010 days)
    Half-Life from Model Lake : 6.034E+012  hours   (2.514E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.0032          1.6          1000       
   Water     26.6            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  0.0901          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement