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ChemSpider 2D Image | 3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-phenyl-1H-pyrrole-2,5-dione | C19H18N2O3

3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-phenyl-1H-pyrrole-2,5-dione

  • Molecular FormulaC19H18N2O3
  • Average mass322.358 Da
  • Monoisotopic mass322.131744 Da
  • ChemSpider ID1249089

More details:

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

1H-Pyrrole-2,5-dione, 3-[[2-(4-methoxyphenyl)ethyl]amino]-1-phenyl- [ACD/Index Name]
3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-phenyl-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-phenyl-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
3-{[2-(4-Méthoxyphényl)éthyl]amino}-1-phényl-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
3-[2-(4-Methoxy-phenyl)-ethylamino]-1-phenyl-pyrrole-2,5-dione
3-{[2-(4-methoxyphenyl)ethyl]amino}-1-phenylazoline-2,5-dione

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

A3527/0149394 [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: 502.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.6±30.1 °C
Index of Refraction: 1.639
Molar Refractivity: 91.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.57
ACD/KOC (pH 5.5): 664.42
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.58
ACD/KOC (pH 7.4): 664.46
Polar Surface Area: 59 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 252.9±5.0 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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-011  (Modified Grain method)
    Subcooled liquid VP: 2.82E-009 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):  41.19
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.94 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 :   1.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -10.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0626
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0559
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3018
 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):  3.76E-007 Pa (2.82E-009 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.6648 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3516
      Log Koc:  3.546 

 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 = 1.412 (BCF = 25.84)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.391E+008  hours   (2.246E+007 days)
    Half-Life from Model Lake : 5.881E+009  hours   (2.45E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       0.00684         2.1          1000       
   Water     14.6            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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