ChemSpider 2D Image | 1-[4-(Allyloxy)phenyl]-7-methyl-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C28H30N2O5

1-[4-(Allyloxy)phenyl]-7-methyl-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC28H30N2O5
  • Average mass474.548 Da
  • Monoisotopic mass474.215485 Da
  • ChemSpider ID12235754

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-7-methyl-2-[3-(4-morpholinyl)propyl]-1-[4-(2-propen-1-yloxy)phenyl]- [ACD/Index Name]
1-[4-(Allyloxy)phenyl]-7-methyl-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-[4-(Allyloxy)phenyl]-7-methyl-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-[4-(Allyloxy)phényl]-7-méthyl-2-[3-(4-morpholinyl)propyl]-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-[4-(Allyloxy)phenyl]-7-methyl-2-[3-(morpholin-4-yl)propyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-(allyloxy)phenyl)-7-methyl-2-(3-morpholinopropyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-Allyloxy-phenyl)-7-methyl-2-(3-morpholin-4-yl-propyl)-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
7-methyl-2-(3-morpholin-4-ylpropyl)-1-(4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
7-methyl-2-(3-morpholin-4-ylpropyl)-1-(4-prop-2-enyloxyphenyl)chromeno[2,3-c]3-pyrroline-3,9-dione
7-methyl-2-[3-(morpholin-4-yl)propyl]-1-[4-(prop-2-en-1-yloxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
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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: 686.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 368.8±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 2.31
ACD/KOC (pH 5.5): 20.00
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 76.44
ACD/KOC (pH 7.4): 661.69
Polar Surface Area: 68 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 366.2±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.085
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7412 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.168E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5045
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6192  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2362
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7031
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 274.5205 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.053 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 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    :  2.921E+004
      Log Koc:  4.466 

 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 = 1.989 (BCF = 97.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.092E+011  hours   (4.549E+009 days)
    Half-Life from Model Lake : 1.191E+012  hours   (4.962E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00242         0.898        1000       
   Water     5.48            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.58            3.89e+004    0          
     Persistence Time: 6.33e+003 hr

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