ChemSpider 2D Image | MFCD01848013 | C22H25N3O4

MFCD01848013

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID2147918

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

1-(4-ETHOXYPHENYL)-3-(4-(4-MORPHOLINYL)ANILINO)-2,5-PYRROLIDINEDIONE
1-(4-Ethoxy-phenyl)-3-(4-morpholin-4-yl-phenylamino)-pyrrolidine-2,5-dione
1-(4-ethoxyphenyl)-3-[4-(4-morpholinyl)anilino]-2,5-pyrrolidinedione
1-(4-Ethoxyphenyl)-3-{[4-(4-morpholinyl)phenyl]amino}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-(4-Ethoxyphenyl)-3-{[4-(4-morpholinyl)phenyl]amino}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-(4-Éthoxyphényl)-3-{[4-(4-morpholinyl)phényl]amino}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-(4-ethoxyphenyl)-3-{[4-(morpholin-4-yl)phenyl]amino}pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-(4-ethoxyphenyl)-3-[[4-(4-morpholinyl)phenyl]amino]- [ACD/Index Name]
MFCD01848013
1-(4-ethoxyphenyl)-3-((4-morpholinophenyl)amino)pyrrolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/12857031 [DBID]
BAS 03571411 [DBID]
BIM-0030319.P001 [DBID]
CBMicro_030342 [DBID]
CDS1_004678 [DBID]
DivK1c_005718 [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: 692.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 372.9±31.5 °C
Index of Refraction: 1.632
Molar Refractivity: 109.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.67
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.07
ACD/KOC (pH 7.4): 135.79
Polar Surface Area: 71 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 305.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.97E-011 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):  130.3
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.992E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -13.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0952
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8687  (months      )
   Biowin4 (Primary Survey Model) :   2.9482  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2835
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9735
 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):  6.63E-009 Pa (4.97E-011 mm Hg)
  Log Koa (Koawin est  ): 14.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  453 
       Octanol/air (Koa) model:  208 
   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 = 316.5155 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.331 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    :  2944
      Log Koc:  3.469 

 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 = 0.562 (BCF = 3.645)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.24E+011  hours   (3.85E+010 days)
    Half-Life from Model Lake : 1.008E+013  hours   (4.2E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000347        0.811        1000       
   Water     31.5            1.44e+003    1000       
   Soil      68.4            2.88e+003    1000       
   Sediment  0.0885          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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