ChemSpider 2D Image | 1-(4-tert-butylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C30H29NO4

1-(4-tert-butylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC30H29NO4
  • Average mass467.556 Da
  • Monoisotopic mass467.209656 Da
  • ChemSpider ID11912076

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1-[4-(1,1-dimethylethyl)phenyl]-1,2-dihydro-2-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
1-(4-tert-butylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
2-[2-(4-Methoxyphenyl)ethyl]-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
2-[2-(4-Methoxyphenyl)ethyl]-1-[4-(2-methyl-2-propanyl)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
2-[2-(4-Méthoxyphényl)éthyl]-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-(4-methoxy-phenyl)-ethyl]-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
1-(4-tert-butylphenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-[4-(tert-butyl)phenyl]-2-[2-(4-methoxyphenyl)ethyl]chromeno[2,3-c]3-pyrroline-3,9-dione
880390-22-7 [RN]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 654.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 349.9±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.24
ACD/LogD (pH 5.5): 5.87
ACD/BCF (pH 5.5): 17114.44
ACD/KOC (pH 5.5): 37310.23
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 17114.44
ACD/KOC (pH 7.4): 37310.23
Polar Surface Area: 56 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 371.9±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-014  (Modified Grain method)
    Subcooled liquid VP: 2.03E-011 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):  0.003902
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00047099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.606E-012 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)         :   0.8765
   Biowin2 (Non-Linear Model)     :   0.8763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6860  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1078
   Biowin6 (MITI Non-Linear Model):   0.0160
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6280
 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):  2.71E-009 Pa (2.03E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.3948 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.374 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  8.891E+005
      Log Koc:  5.949 

 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 = 4.233 (BCF = 1.708e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.916E+008  hours   (7.985E+006 days)
    Half-Life from Model Lake : 2.091E+009  hours   (8.711E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.011           2.75         1000       
   Water     1.07            4.32e+003    1000       
   Soil      44.7            8.64e+003    1000       
   Sediment  54.2            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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