ChemSpider 2D Image | 2-[2-(Diethylamino)ethyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C27H32N2O4

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

  • Molecular FormulaC27H32N2O4
  • Average mass448.554 Da
  • Monoisotopic mass448.236206 Da
  • ChemSpider ID3892715

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-[2-(diethylamino)ethyl]-1,2-dihydro-7-methyl-1-(3-propoxyphenyl)- [ACD/Index Name]
2-[2-(Diethylamino)ethyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[2-(Diethylamino)ethyl]-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[2-(Diéthylamino)éthyl]-7-méthyl-1-(3-propoxyphényl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(2-(diethylamino)ethyl)-7-methyl-1-(3-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-[2-(diethylamino)ethyl]-7-methyl-1-(3-propoxyphenyl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
2-[2-(diethylamino)ethyl]-7-methyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
631886-72-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.94
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 3.92
ACD/KOC (pH 7.4): 19.42
Polar Surface Area: 59 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 367.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.94E-013  (Modified Grain method)
    Subcooled liquid VP: 1E-010 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):  0.2929
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1835 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 :   1.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.924E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -15.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8642
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6853  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1815  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3146
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9320
 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):  1.33E-008 Pa (1E-010 mm Hg)
  Log Koa (Koawin est  ): 19.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  225 
       Octanol/air (Koa) model:  9.08E+006 
   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 = 218.2947 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 Hrs
   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    :  1.421E+005
      Log Koc:  5.153 

 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 = 1.810 (BCF = 64.57)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.379E+013  hours   (3.491E+012 days)
    Half-Life from Model Lake :  9.14E+014  hours   (3.808E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       3.73e-007       0.946        1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

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