ChemSpider 2D Image | 1-(3-Chlorophenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C23H23ClN2O3

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

  • Molecular FormulaC23H23ClN2O3
  • Average mass410.893 Da
  • Monoisotopic mass410.139709 Da
  • ChemSpider ID3893237

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1-(3-chlorophenyl)-2-[3-(dimethylamino)propyl]-1,2-dihydro-7-methyl- [ACD/Index Name]
1-(3-Chlorophenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-(3-Chlorophényl)-2-[3-(diméthylamino)propyl]-7-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-(3-Chloro-phenyl)-2-(3-dimethylamino-propyl)-7-methyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
1-(3-chlorophenyl)-2-[3-(dimethylamino)propyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-[3-(dimethylamino)propyl]-1-(3-chlorophenyl)-7-methylchromeno[2,3-c]3-pyrroline-3,9-dione
631892-74-5 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 592.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.4±3.0 kJ/mol
    Flash Point: 312.3±30.1 °C
    Index of Refraction: 1.649
    Molar Refractivity: 112.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 0.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.17
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 3.48
    ACD/KOC (pH 7.4): 22.51
    Polar Surface Area: 50 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 58.9±5.0 dyne/cm
    Molar Volume: 308.4±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-012  (Modified Grain method)
    Subcooled liquid VP: 1.07E-009 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):  3.018
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9655 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.530E-013 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)         :   0.5678
   Biowin2 (Non-Linear Model)     :   0.1191
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6201  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0889
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5107
 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):  1.43E-007 Pa (1.07E-009 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.3229 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.877 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.695E+004
      Log Koc:  4.672 

 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 = 1.110 (BCF = 12.87)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  9.53E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.245E+009  hours   (5.189E+007 days)
    Half-Life from Model Lake : 1.358E+010  hours   (5.66E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       0.00195         1.29         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  0.49            3.89e+004    0          
     Persistence Time: 6.75e+003 hr

    Click to predict properties on the Chemicalize site


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