ChemSpider 2D Image | Pentamethyl 5-(4-methoxybenzyl)-1,3-cyclopentadiene-1,2,3,4,5-pentacarboxylate | C23H24O11

Pentamethyl 5-(4-methoxybenzyl)-1,3-cyclopentadiene-1,2,3,4,5-pentacarboxylate

  • Molecular FormulaC23H24O11
  • Average mass476.430 Da
  • Monoisotopic mass476.131866 Da
  • ChemSpider ID8429876

More details:

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

1,3-Cyclopentadiene-1,2,3,4,5-pentacarboxylic acid, 5-[(4-methoxyphenyl)methyl]-, pentamethyl ester [ACD/Index Name]
5-(4-Méthoxybenzyl)-1,3-cyclopentadiène-1,2,3,4,5-pentacarboxylate de pentaméthyle [French] [ACD/IUPAC Name]
Pentamethyl 5-(4-methoxybenzyl)-1,3-cyclopentadiene-1,2,3,4,5-pentacarboxylate [ACD/IUPAC Name]
Pentamethyl-5-(4-methoxybenzyl)-1,3-cyclopentadien-1,2,3,4,5-pentacarboxylat [German] [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: 571.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 245.1±30.2 °C
Index of Refraction: 1.546
Molar Refractivity: 112.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 4.30
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 195.25
ACD/KOC (pH 5.5): 1517.82
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 195.25
ACD/KOC (pH 7.4): 1517.82
Polar Surface Area: 141 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 52.4±3.0 dyne/cm
Molar Volume: 356.1±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-008 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):  0.1777
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.83E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.655E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -15.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.105
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3943
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5023  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1603  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2559
   Biowin6 (MITI Non-Linear Model):   0.9607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5582
 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):  2.44E-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 20.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  3.13E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.5173 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.718 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.16E+005
      Log Koc:  5.962 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.446E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.519  years  
  Kb Half-Life at pH 7:      15.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.686 (BCF = 485.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.646E+014  hours   (1.102E+013 days)
    Half-Life from Model Lake : 2.886E+015  hours   (1.203E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       2.25e-009       6.1          1000       
   Water     10.2            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  6.12            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

Click to predict properties on the Chemicalize site


Advertisement