1-[2-(Diethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

Molecular FormulaC₂₂H₂₆N₄O₅S
Average mass458.531 Da
Monoisotopic mass458.162384 Da
ChemSpider ID3044405

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Names and Synonyms

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

1-[2-(Diethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]

1-[2-(Diethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]

1-[2-(Diéthylamino)éthyl]-4-[(2,4-diméthyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(3-nitrophényl)-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]

2H-Pyrrol-2-one, 1-[2-(diethylamino)ethyl]-4-[(2,4-dimethyl-5-thiazolyl)carbonyl]-1,5-dihydro-3-hydroxy-5-(3-nitrophenyl)- [ACD/Index Name]

(2S)-1-[2-(diethylamino)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-(2-(diethylamino)ethyl)-4-(2,4-dimethylthiazole-5-carbonyl)-3-hydroxy-5-(3-nitrophenyl)-1H-pyrrol-2(5H)-one

1-(2-diethylaminoethyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

1-(2-Diethylamino-ethyl)-4-(2,4-dimethyl-thiazole-5-carbonyl)-3-hydroxy-5-(3-nitro-phenyl)-1,5-dihydro-pyrrol-2-one

1-[2-(diethylamino)ethyl]-4-[(2,4-dimethyl(1,3-thiazol-5-yl))carbonyl]-3-hydroxy-5-(3-nitrophenyl)-3-pyrrolin-2-one

1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.3±0.1 g/cm³
Boiling Point:	649.2±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization:	100.6±3.0 kJ/mol
Flash Point:	346.4±31.5 °C
Index of Refraction:	1.631
Molar Refractivity:	121.7±0.3 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	9
#Rule of 5 Violations:	0

ACD/LogP:	3.09
ACD/LogD (pH 5.5):	-0.17
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.35
ACD/LogD (pH 7.4):	-0.14
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.45
Polar Surface Area:	148 Å²
Polarizability:	48.2±0.5 10^-24cm³
Surface Tension:	62.5±3.0 dyne/cm
Molar Volume:	341.7±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-018  (Modified Grain method)
    Subcooled liquid VP: 3.97E-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):  12.37
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.864 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.746E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -23.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5040
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6951  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2144
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4272
 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):  5.29E-013 Pa (3.97E-015 mm Hg)
  Log Koa (Koawin est  ): 25.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E+006 
       Octanol/air (Koa) model:  4.35E+012 
   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 = 134.8829 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.952 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
   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    :  3641
      Log Koc:  3.561 

 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 = -0.064 (BCF = 0.8624)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.09E+022  hours   (4.542E+020 days)
    Half-Life from Model Lake : 1.189E+023  hours   (4.955E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       2.55e-010       0.979        1000       
   Water     25.6            4.32e+003    1000       
   Soil      74.3            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site

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1-[2-(Diethylamino)ethyl]-4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-hydroxy-5-(3-nitrophenyl)-1,5-dihydro-2H-pyrrol-2-one

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