ChemSpider 2D Image | MFCD04441147 | C27H29N3O4S

MFCD04441147

  • Molecular FormulaC27H29N3O4S
  • Average mass491.602 Da
  • Monoisotopic mass491.187866 Da
  • ChemSpider ID11968724

More details:

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

2H-Pyrrol-2-one, 4-(4-butoxybenzoyl)-1,5-dihydro-3-hydroxy-5-[4-(1-methylethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)- [ACD/Index Name]
4-(4-Butoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
4-(4-Butoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
4-(4-Butoxybenzoyl)-3-hydroxy-5-(4-isopropylphényl)-1-(5-méthyl-1,3,4-thiadiazol-2-yl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
609795-69-9 [RN]
MFCD04441147
4-(4-butoxybenzoyl)-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(propan-2-yl)phenyl]-2,5-dihydro-1H-pyrrol-2-one
4-(4-Butoxybenzoyl)-3-hydroxy-5-(4-isopropylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrol-2(5H)-one
4-[(4-butoxyphenyl)carbonyl]-3-hydroxy-1-(5-methyl(1,3,4-thiadiazol-2-yl))-5-[4-(methylethyl)phenyl]-3-pyrrolin-2-one
4-[(4-butoxyphenyl)carbonyl]-3-hydroxy-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-[4-(propan-2-yl)phenyl]-1,5-dihydro-2H-pyrrol-2-one

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

Density: 1.3±0.1 g/cm3
Boiling Point: 647.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 345.6±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 196.71
ACD/KOC (pH 5.5): 772.56
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 13.33
Polar Surface Area: 121 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 383.7±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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  703.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-020  (Modified Grain method)
    Subcooled liquid VP: 7.25E-017 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):  0.03152
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021935 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 :   2.50E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.014E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -14.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2389
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2866  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0875
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4749
 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):  9.67E-015 Pa (7.25E-017 mm Hg)
  Log Koa (Koawin est  ): 20.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E+008 
       Octanol/air (Koa) model:  3.48E+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 =  59.3305 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.163 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    :  2985
      Log Koc:  3.475 

 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 = 2.436 (BCF = 273.1)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.193E+013  hours   (2.164E+012 days)
    Half-Life from Model Lake : 5.665E+014  hours   (2.36E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0867          3.67         1000       
   Water     9.69            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  31.2            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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