ChemSpider 2D Image | 2-[2-(Dimethylamino)ethyl]-6-methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C26H30N2O4

2-[2-(Dimethylamino)ethyl]-6-methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC26H30N2O4
  • Average mass434.527 Da
  • Monoisotopic mass434.220551 Da
  • ChemSpider ID4077509

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-[4-(1,1-dimethylethyl)phenyl]-1,2-dihydro-6-methoxy- [ACD/Index Name]
2-[2-(Dimethylamino)ethyl]-6-methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[2-(Dimethylamino)ethyl]-6-methoxy-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[2-(Diméthylamino)éthyl]-6-méthoxy-1-[4-(2-méthyl-2-propanyl)phényl]-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-(4-(tert-butyl)phenyl)-2-(2-(dimethylamino)ethyl)-6-methoxy-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-6-methoxy-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-6-methoxy-1H,2H,3H,9H-chromeno[2,3-c]pyrrole-3,9-dione
1-(4-tert-butylphenyl)-2-[2-(dimethylamino)ethyl]-6-methoxy-1H-chromeno[2,3-c]pyrrole-3,9-dione
886153-15-7 [RN]
AC1NKU3M
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 607.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.3±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 123.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.05
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 17.33
ACD/KOC (pH 7.4): 95.83
Polar Surface Area: 59 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 53.6±5.0 dyne/cm
Molar Volume: 351.9±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-012  (Modified Grain method)
    Subcooled liquid VP: 4E-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):  1.173
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5067 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 :   1.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.799E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -15.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.4078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5790  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1861
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2371
 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):  5.33E-008 Pa (4E-010 mm Hg)
  Log Koa (Koawin est  ): 19.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  56.2 
       Octanol/air (Koa) model:  3.04E+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 = 318.8208 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.155 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    :  4.929E+004
      Log Koc:  4.693 

 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 = 1.346 (BCF = 22.2)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.1E+014  hours   (4.581E+012 days)
    Half-Life from Model Lake : 1.199E+015  hours   (4.998E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       7.03e-008       0.69         1000       
   Water     4.35            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.949           3.89e+004    0          
     Persistence Time: 7.89e+003 hr




                    

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