ChemSpider 2D Image | 6-Methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C28H32N2O5

6-Methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID4082388

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1-[4-(1,1-dimethylethyl)phenyl]-1,2-dihydro-6-methoxy-2-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
6-Methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
6-Methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
6-Méthoxy-1-[4-(2-méthyl-2-propanyl)phényl]-2-[2-(4-morpholinyl)éthyl]-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(4-tert-butylphenyl)-6-methoxy-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-6-methoxy-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-6-methoxy-2-[2-(morpholin-4-yl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-6-methoxy-2-[2-(morpholin-4-yl)ethyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
886158-84-5 [RN]
AC1NL5E8
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 669.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±3.0 kJ/mol
    Flash Point: 358.5±31.5 °C
    Index of Refraction: 1.630
    Molar Refractivity: 132.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 19.74
    ACD/KOC (pH 5.5): 127.88
    ACD/LogD (pH 7.4): 3.59
    ACD/BCF (pH 7.4): 302.21
    ACD/KOC (pH 7.4): 1957.74
    Polar Surface Area: 68 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 371.3±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.49E-014  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  1.361
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.069E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -17.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2649
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4775  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1406
   Biowin6 (MITI Non-Linear Model):   0.0118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8153
 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):  2.85E-009 Pa (2.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+003 
       Octanol/air (Koa) model:  1.81E+008 
   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 = 391.1102 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.690 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.687500 E-17 cm3/molecule-sec
      Half-Life =     0.201 Days (at 7E11 mol/cm3)
      Half-Life =      4.836 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    :  2.051E+004
      Log Koc:  4.312 

 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 = 1.049 (BCF = 11.18)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.677E+016  hours   (6.989E+014 days)
    Half-Life from Model Lake :  1.83E+017  hours   (7.624E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.1e-008        0.578        1000       
   Water     5.19            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.382           3.89e+004    0          
     Persistence Time: 7.35e+003 hr

    Click to predict properties on the Chemicalize site


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