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ChemSpider 2D Image | 3-{[2-(1,2-Dimethyl-1H-indol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione | C25H29N3O3

3-{[2-(1,2-Dimethyl-1H-indol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC25H29N3O3
  • Average mass419.516 Da
  • Monoisotopic mass419.220886 Da
  • ChemSpider ID3153307

More details:

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

2,5-Pyrrolidinedione, 3-[[2-(1,2-dimethyl-1H-indol-3-yl)ethyl]amino]-1-(4-propoxyphenyl)- [ACD/Index Name]
3-{[2-(1,2-Dimethyl-1H-indol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(1,2-Dimethyl-1H-indol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(1,2-Diméthyl-1H-indol-3-yl)éthyl]amino}-1-(4-propoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(1,2-dimethyl-1H-indol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(1,2-dimethylindol-3-yl)ethyl]amino}-1-(4-propoxyphenyl)azolidine-2,5-dione

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

A2791/0117888 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 684.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.4±3.0 kJ/mol
Flash Point: 368.0±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 121.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 198.45
ACD/KOC (pH 5.5): 1355.33
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 305.80
ACD/KOC (pH 7.4): 2088.48
Polar Surface Area: 64 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 345.4±7.0 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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-015  (Modified Grain method)
    Subcooled liquid VP: 5.5E-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):  2.186
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42065 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9429
   Biowin2 (Non-Linear Model)     :   0.8269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0887  (months      )
   Biowin4 (Primary Survey Model) :   3.2258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0747
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2273
 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):  7.33E-010 Pa (5.5E-012 mm Hg)
  Log Koa (Koawin est  ): 15.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+003 
       Octanol/air (Koa) model:  820 
   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 = 332.3212 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.174 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.051E+005
      Log Koc:  5.312 

 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 = 2.027 (BCF = 106.5)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.721E+010  hours   (1.967E+009 days)
    Half-Life from Model Lake : 5.151E+011  hours   (2.146E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              13.97  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.78  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       0.014           0.773        1000       
   Water     12.4            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  1.18            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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