ChemSpider 2D Image | 1-(4-(6-(Dimethylamino)-2-benzofuranyl)phenyl)-1H-pyrrole-2,5-dione | C20H16N2O3

1-(4-(6-(Dimethylamino)-2-benzofuranyl)phenyl)-1H-pyrrole-2,5-dione

  • Molecular FormulaC20H16N2O3
  • Average mass332.353 Da
  • Monoisotopic mass332.116089 Da
  • ChemSpider ID113325

More details:






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

1-(4-(6-(Dimethylamino)-2-benzofuranyl)phenyl)-1H-pyrrole-2,5-dione
1-{4-[6-(Dimethylamino)-1-benzofuran-2-yl]phenyl}-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-{4-[6-(Dimethylamino)-1-benzofuran-2-yl]phenyl}-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-{4-[6-(Diméthylamino)-1-benzofuran-2-yl]phényl}-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1H-Pyrrole-2,5-dione, 1-(4-(6-(dimethylamino)-2-benzofuranyl)phenyl)-
1H-Pyrrole-2,5-dione, 1-[4-[6-(dimethylamino)-2-benzofuranyl]phenyl]- [ACD/Index Name]
1-{4-[6-(DIMETHYLAMINO)-1-BENZOFURAN-2-YL]PHENYL}PYRROLE-2,5-DIONE
101046-20-2 [RN]
AKIYAMA'S REAGENT
N-(4-(2-(6-Dimethylamino)benzofuranyl)phenyl)maleimide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 528.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 273.6±27.3 °C
Index of Refraction: 1.687
Molar Refractivity: 95.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 96.59
ACD/KOC (pH 5.5): 903.83
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.60
ACD/KOC (pH 7.4): 950.73
Polar Surface Area: 54 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 250.4±3.0 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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-012  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  10.43
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.282 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.296E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -9.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3841
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.0802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2825
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3084
 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):  5.72E-008 Pa (4.29E-010 mm Hg)
  Log Koa (Koawin est  ): 13.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.4 
       Octanol/air (Koa) model:  3.63 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6559 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  2.341E+004
      Log Koc:  4.369 

 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 = 1.897 (BCF = 78.81)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.751E+008  hours   (1.146E+007 days)
    Half-Life from Model Lake : 3.001E+009  hours   (1.25E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0217          1.19         1000       
   Water     12.7            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.79            1.3e+004     0          
     Persistence Time: 1.9e+003 hr




                    

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