ChemSpider 2D Image | 1-[3-(3-Methylbutoxy)phenyl]-2-(2-phenylethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione | C30H29NO4

1-[3-(3-Methylbutoxy)phenyl]-2-(2-phenylethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

  • Molecular FormulaC30H29NO4
  • Average mass467.556 Da
  • Monoisotopic mass467.209656 Da
  • ChemSpider ID3894010

More details:

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

[1]Benzopyrano[2,3-c]pyrrole-3,9-dione, 1,2-dihydro-1-[3-(3-methylbutoxy)phenyl]-2-(2-phenylethyl)- [ACD/Index Name]
1-[3-(3-Methylbutoxy)phenyl]-2-(2-phenylethyl)-1,2-dihydrochromeno[2,3-c]pyrrol-3,9-dion [German] [ACD/IUPAC Name]
1-[3-(3-Methylbutoxy)phenyl]-2-(2-phenylethyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione [ACD/IUPAC Name]
1-[3-(3-Méthylbutoxy)phényl]-2-(2-phényléthyl)-1,2-dihydrochroméno[2,3-c]pyrrole-3,9-dione [French] [ACD/IUPAC Name]
1-[3-(3-methylbutoxy)phenyl]-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
1-[3-(3-methylbutoxy)phenyl]-2-(2-phenylethyl)chromeno[2,3-c]3-pyrroline-3,9-dione
1-[3-(3-Methyl-butoxy)-phenyl]-2-phenethyl-1,2-dihydro-4-oxa-2-aza-cyclopenta[b]naphthalene-3,9-dione
632305-50-1 [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: 654.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.4±31.5 °C
Index of Refraction: 1.643
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12680.03
ACD/KOC (pH 5.5): 30102.46
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12680.03
ACD/KOC (pH 7.4): 30102.46
Polar Surface Area: 56 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 372.5±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-014  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  0.005497
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030918 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.346E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1885
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9201  (months      )
   Biowin4 (Primary Survey Model) :   3.4470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0957
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1258
 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):  2.05E-009 Pa (1.54E-011 mm Hg)
  Log Koa (Koawin est  ): 19.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+003 
       Octanol/air (Koa) model:  4.68E+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 = 128.6395 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.208E+006
      Log Koc:  6.082 

 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 = 3.258 (BCF = 1813)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.807E+011  hours   (2.42E+010 days)
    Half-Life from Model Lake : 6.335E+012  hours   (2.64E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.000566        1.41         1000       
   Water     1.95            1.44e+003    1000       
   Soil      46.8            2.88e+003    1000       
   Sediment  51.2            1.3e+004     0          
     Persistence Time: 5.49e+003 hr

Click to predict properties on the Chemicalize site


Advertisement