ChemSpider 2D Image | MFCD03677743 | C26H34N2O4S

MFCD03677743

  • Molecular FormulaC26H34N2O4S
  • Average mass470.624 Da
  • Monoisotopic mass470.223938 Da
  • ChemSpider ID11888771

More details:

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

2H-Pyrrol-2-one, 4-(4-butoxy-3-methylbenzoyl)-1-[2-(diethylamino)ethyl]-1,5-dihydro-3-hydroxy-5-(2-thienyl)- [ACD/Index Name]
4-(4-Butoxy-3-methylbenzoyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Butoxy-3-methylbenzoyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(2-thienyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Butoxy-3-méthylbenzoyl)-1-[2-(diéthylamino)éthyl]-3-hydroxy-5-(2-thiényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
MFCD03677743
1-[2-(diethylamino)ethyl]-4-[(4-butoxy-3-methylphenyl)carbonyl]-3-hydroxy-5-(2-thienyl)-3-pyrrolin-2-one
4-(4-butoxy-3-methylbenzoyl)-1-(2-(diethylamino)ethyl)-3-hydroxy-5-(thiophen-2-yl)-1H-pyrrol-2(5H)-one
4-(4-butoxy-3-methylbenzoyl)-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(thiophen-2-yl)-2,5-dihydro-1H-pyrrol-2-one
4-[(4-butoxy-3-methylphenyl)carbonyl]-1-[2-(diethylamino)ethyl]-3-hydroxy-5-(thiophen-2-yl)-1,5-dihydro-2H-pyrrol-2-one
616213-19-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 645.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 100.1±3.0 kJ/mol
    Flash Point: 344.2±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 132.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.91
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 2.95
    ACD/KOC (pH 5.5): 14.42
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 3.15
    ACD/KOC (pH 7.4): 15.41
    Polar Surface Area: 98 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 50.3±3.0 dyne/cm
    Molar Volume: 393.9±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-017  (Modified Grain method)
    Subcooled liquid VP: 1.13E-014 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):  0.4895
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1351 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.454E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -15.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.243
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9890
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1530  (months      )
   Biowin4 (Primary Survey Model) :   3.4711  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2561
   Biowin6 (MITI Non-Linear Model):   0.0293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1735
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 19.243
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  4.3E+006 
   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 = 191.9274 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.669 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    :  1.765E+004
      Log Koc:  4.247 

 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 = 1.483 (BCF = 30.4)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+014  hours   (4.447E+012 days)
    Half-Life from Model Lake : 1.164E+015  hours   (4.852E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.00681         1.27         1000       
   Water     9.53            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  2.41            1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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