ChemSpider 2D Image | 1-(3-Methoxyphenyl)-6,7-dimethyl-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C26H28N2O5

1-(3-Methoxyphenyl)-6,7-dimethyl-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC26H28N2O5
  • Average mass448.511 Da
  • Monoisotopic mass448.199829 Da
  • ChemSpider ID3896783

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1,2-dihydro-1-(3-methoxyphenyl)-6,7-dimethyl-2-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
1-(3-Methoxyphenyl)-6,7-dimethyl-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-6,7-dimethyl-2-[2-(4-morpholinyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-6,7-diméthyl-2-[2-(4-morpholinyl)éthyl]-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(3-methoxyphenyl)-6,7-dimethyl-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-(3-methoxyphenyl)-6,7-dimethyl-2-(2-morpholin-4-ylethyl)chromeno[2,3-c]3-pyrroline-3,9-dione
1-(3-methoxyphenyl)-6,7-dimethyl-2-(2-morpholinoethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(3-methoxyphenyl)-6,7-dimethyl-2-[2-(morpholin-4-yl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(3-methoxyphenyl)-6,7-dimethyl-2-[2-(morpholin-4-yl)ethyl]-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
634575-96-5 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.3±3.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.646
Molar Refractivity: 122.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 5.05
ACD/KOC (pH 5.5): 47.90
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 78.46
ACD/KOC (pH 7.4): 744.81
Polar Surface Area: 68 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 338.2±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-013  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  10.18
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.207 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 :   3.59E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.145E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -17.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.2454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6019  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2299
   Biowin6 (MITI Non-Linear Model):   0.0271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8904
 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):  5.76E-009 Pa (4.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  521 
       Octanol/air (Koa) model:  5.93E+007 
   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 = 304.6315 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.280 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    :  7697
      Log Koc:  3.886 

 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 = 0.421 (BCF = 2.637)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.454E+016  hours   (1.439E+015 days)
    Half-Life from Model Lake : 3.768E+017  hours   (1.57E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       3.72e-009       0.718        1000       
   Water     11.5            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.115           3.89e+004    0          
     Persistence Time: 4.9e+003 hr

Click to predict properties on the Chemicalize site


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