ChemSpider 2D Image | 2-[2-(Dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C22H21N3O6

2-[2-(Dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC22H21N3O6
  • Average mass423.419 Da
  • Monoisotopic mass423.143036 Da
  • ChemSpider ID4094843

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-[2-(dimethylamino)ethyl]-1,2-dihydro-6-methoxy-1-(3-nitrophenyl)- [ACD/Index Name]
2-[2-(Dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[2-(Dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[2-(Diméthylamino)éthyl]-6-méthoxy-1-(3-nitrophényl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(2-(dimethylamino)ethyl)-6-methoxy-1-(3-nitrophenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-[2-(dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
2-[2-(dimethylamino)ethyl]-6-methoxy-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
886153-85-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 630.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.3±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 110.6±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.30
    ACD/LogD (pH 5.5): -0.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.96
    ACD/BCF (pH 7.4): 1.32
    ACD/KOC (pH 7.4): 15.17
    Polar Surface Area: 105 Å2
    Polarizability: 43.8±0.5 10-24cm3
    Surface Tension: 67.2±5.0 dyne/cm
    Molar Volume: 298.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  34.31
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.842 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 :   1.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.667E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -18.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5165
   Biowin2 (Non-Linear Model)     :   0.2688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6461  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0373
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8782
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  1.61E+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 = 318.3189 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.193 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    :  7966
      Log Koc:  3.901 

 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 = -0.264 (BCF = 0.5441)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.087E+016  hours   (2.953E+015 days)
    Half-Life from Model Lake : 7.731E+017  hours   (3.221E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.36e-009       0.691        1000       
   Water     33              4.32e+003    1000       
   Soil      66.9            8.64e+003    1000       
   Sediment  0.096           3.89e+004    0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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