ChemSpider 2D Image | 4-Ethoxyphenyl-4-[(butoxycarbonyl)oxy]benzoat | C20H22O6

4-Ethoxyphenyl-4-[(butoxycarbonyl)oxy]benzoat

  • Molecular FormulaC20H22O6
  • Average mass358.385 Da
  • Monoisotopic mass358.141632 Da
  • ChemSpider ID77070

More details:

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

16494-24-9 [RN]
240-561-0 [EINECS]
4-[(Butoxycarbonyl)oxy]benzoate de 4-éthoxyphényle [French] [ACD/IUPAC Name]
4-Ethoxyphenyl 4-((butoxycarbonyl)oxy)benzoate
4-Ethoxyphenyl 4-[(butoxycarbonyl)oxy]benzoate [ACD/IUPAC Name]
4-Ethoxyphenyl-4-[(butoxycarbonyl)oxy]benzoat
4-Ethoxyphenyl-4-[(butoxycarbonyl)oxy]benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 4-((butoxycarbonyl)oxy)-, 4-ethoxyphenyl ester
Benzoic acid, 4-[(butoxycarbonyl)oxy]-, 4-ethoxyphenyl ester [ACD/Index Name]
Butyl p-((p-ethoxyphenoxy)carbonyl)phenyl carbonate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 152096 [DBID]
NSC152096 [DBID]
ZINC01555806 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 495.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 216.2±28.8 °C
Index of Refraction: 1.539
Molar Refractivity: 96.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.36
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2609.04
ACD/KOC (pH 5.5): 9707.61
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2609.04
ACD/KOC (pH 7.4): 9707.61
Polar Surface Area: 71 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 42.1±3.0 dyne/cm
Molar Volume: 306.9±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    Subcooled liquid VP: 5.24E-007 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):  0.7206
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27088 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.859E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -5.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9914
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4491
   Biowin6 (MITI Non-Linear Model):   0.2085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0496
 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):  6.99E-005 Pa (5.24E-007 mm Hg)
  Log Koa (Koawin est  ): 9.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0429 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.608 
       Mackay model           :  0.775 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.3688 E-12 cm3/molecule-sec
      Half-Life =     0.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.691 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.515E+004
      Log Koc:  4.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.156E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.762  days   
  Kb Half-Life at pH 7:      87.616  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.802 (BCF = 633.2)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+004  hours   (461.9 days)
    Half-Life from Model Lake : 1.211E+005  hours   (5046 days)

 Removal In Wastewater Treatment:
    Total removal:              58.64  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.492           9.05         1000       
   Water     19.2            360          1000       
   Soil      72              720          1000       
   Sediment  8.22            3.24e+003    0          
     Persistence Time: 588 hr

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