ChemSpider 2D Image | 2-[3-(Diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C28H34N2O4

2-[3-(Diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC28H34N2O4
  • Average mass462.581 Da
  • Monoisotopic mass462.251862 Da
  • ChemSpider ID12269911

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-[3-(diethylamino)propyl]-1,2-dihydro-7-methyl-1-(3-propoxyphenyl)- [ACD/Index Name]
2-[3-(Diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[3-(Diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[3-(Diéthylamino)propyl]-7-méthyl-1-(3-propoxyphényl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(3-(diethylamino)propyl)-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-[3-(diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
2-[3-(diethylamino)propyl]-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
893351-98-9 [RN]
AKOS002317303
AKOS016322432
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 632.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 336.5±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 132.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 5.06
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 2.88
    ACD/KOC (pH 7.4): 12.78
    Polar Surface Area: 59 Å2
    Polarizability: 52.5±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 383.7±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.98E-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):  0.06693
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.05549 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-012 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)         :   0.8575
   Biowin2 (Non-Linear Model)     :   0.8219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1612  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9060
 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):  6.64E-009 Pa (4.98E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  452 
       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 = 220.9954 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   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    :  2.62E+005
      Log Koc:  5.418 

 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 = 3.148 (BCF = 1406)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.108E+009  hours   (4.616E+007 days)
    Half-Life from Model Lake : 1.208E+010  hours   (5.035E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       0.00774         1.16         1000       
   Water     4.12            4.32e+003    1000       
   Soil      75.9            8.64e+003    1000       
   Sediment  20              3.89e+004    0          
     Persistence Time: 6.13e+003 hr

    Click to predict properties on the Chemicalize site


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