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ChemSpider 2D Image | Methyl 4-[(phenoxycarbonyl)oxy]benzoate | C15H12O5

Methyl 4-[(phenoxycarbonyl)oxy]benzoate

  • Molecular FormulaC15H12O5
  • Average mass272.253 Da
  • Monoisotopic mass272.068481 Da
  • ChemSpider ID528006

More details:






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

17175-12-1 [RN]
4-[(Phénoxycarbonyl)oxy]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(phenoxycarbonyl)oxy]-, methyl ester [ACD/Index Name]
Methyl 4-[(phenoxycarbonyl)oxy]benzoate [ACD/IUPAC Name]
Methyl-4-[(phenoxycarbonyl)oxy]benzoat [German] [ACD/IUPAC Name]
MFCD09388776 [MDL number]
Carbonic acid, phenyl ester, ester with methyl p-hydroxybenzoate
Methyl 4-((phenoxycarbonyl)oxy)benzoate
methyl-4-[(phenoxycarbonyl)oxy]benzoate
METHYL4-[(PHENOXYCARBONYL)OXY]BENZOATE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 383.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 169.4±23.2 °C
Index of Refraction: 1.568
Molar Refractivity: 71.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.93
ACD/KOC (pH 5.5): 1737.98
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.93
ACD/KOC (pH 7.4): 1737.98
Polar Surface Area: 62 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 216.8±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-006  (Modified Grain method)
    Subcooled liquid VP: 2.71E-005 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):  44.76
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.356 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.915E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -4.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7597  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3203
   Biowin6 (MITI Non-Linear Model):   0.1434
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2877
 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):  0.00361 Pa (2.71E-005 mm Hg)
  Log Koa (Koawin est  ): 7.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00083 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0291 
       Mackay model           :  0.0623 
       Octanol/air (Koa) model:  0.000963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8746 E-12 cm3/molecule-sec
      Half-Life =     3.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1839
      Log Koc:  3.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.790E-001  L/mol-sec
  Kb Half-Life at pH 8:      44.821  days   
  Kb Half-Life at pH 7:       1.227  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.642 (BCF = 43.9)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1771  hours   (73.79 days)
    Half-Life from Model Lake : 1.946E+004  hours   (810.8 days)

 Removal In Wastewater Treatment:
    Total removal:               6.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.57            89.3         1000       
   Water     22.2            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.4             3.24e+003    0          
     Persistence Time: 547 hr




                    

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