ChemSpider 2D Image | 2-[3-(Dimethylamino)propyl]-1-(3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C24H26N2O4

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

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID5057101

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 2-[3-(dimethylamino)propyl]-1,2-dihydro-1-(3-methoxyphenyl)-7-methyl- [ACD/Index Name]
2-[3-(Dimethylamino)propyl]-1-(3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[3-(Dimethylamino)propyl]-1-(3-methoxyphenyl)-7-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[3-(Diméthylamino)propyl]-1-(3-méthoxyphényl)-7-méthyl-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
2-(3-Dimethylamino-propyl)-1-(3-methoxy-phenyl)-7-methyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
2-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
2-[3-(dimethylamino)propyl]-1-(3-methoxyphenyl)-7-methylchromeno[2,3-c]3-pyrroline-3,9-dione
874806-95-8 [RN]

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

ChemDiv3_014980 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 598.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.1±3.0 kJ/mol
Flash Point: 315.9±30.1 °C
Index of Refraction: 1.632
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.02
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 10.55
Polar Surface Area: 59 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 56.6±5.0 dyne/cm
Molar Volume: 319.3±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.71E-012  (Modified Grain method)
    Subcooled liquid VP: 7.99E-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):  9.739
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7906 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 :   6.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.037E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -15.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8842
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7783  (months      )
   Biowin4 (Primary Survey Model) :   3.2422  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2916
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0099
 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):  1.07E-007 Pa (7.99E-010 mm Hg)
  Log Koa (Koawin est  ): 18.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.2 
       Octanol/air (Koa) model:  7.21E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.9159 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 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    :  2.063E+004
      Log Koc:  4.315 

 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 = 0.676 (BCF = 4.738)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+014  hours   (7.795E+012 days)
    Half-Life from Model Lake : 2.041E+015  hours   (8.503E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.86e-008       1.04         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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