ChemSpider 2D Image | 2-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate | C27H27NO7

2-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate

  • Molecular FormulaC27H27NO7
  • Average mass477.506 Da
  • Monoisotopic mass477.178741 Da
  • ChemSpider ID1592775

More details:

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

1,4-Benzodioxin-6-butanoic acid, 2,3-dihydro-γ-oxo-, 2-[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl ester [ACD/Index Name]
2-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate [ACD/IUPAC Name]
2-[1-(4-Methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxoethyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate de 2-[1-(4-méthoxyphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 677.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.4±3.0 kJ/mol
Flash Point: 363.4±31.5 °C
Index of Refraction: 1.593
Molar Refractivity: 128.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 584.15
ACD/KOC (pH 5.5): 3325.70
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 584.15
ACD/KOC (pH 7.4): 3325.70
Polar Surface Area: 93 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 378.7±7.0 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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-013  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  5.625
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.228E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2546
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.2639  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3996
   Biowin6 (MITI Non-Linear Model):   0.0494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7952
 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):  1.31E-008 Pa (9.85E-011 mm Hg)
  Log Koa (Koawin est  ): 20.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  228 
       Octanol/air (Koa) model:  2.46E+007 
   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 = 439.8306 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.509 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  250.6
      Log Koc:  2.399 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.487 (BCF = 3.071)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+016  hours   (5.126E+014 days)
    Half-Life from Model Lake : 1.342E+017  hours   (5.592E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       9.07e-009       0.526        1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.147           1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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