ChemSpider 2D Image | 3-(Methoxycarbonyl)phenyl 2-methoxybenzoate | C16H14O5

3-(Methoxycarbonyl)phenyl 2-methoxybenzoate

  • Molecular FormulaC16H14O5
  • Average mass286.279 Da
  • Monoisotopic mass286.084137 Da
  • ChemSpider ID4161991

More details:






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

2-Méthoxybenzoate de 3-(méthoxycarbonyl)phényle [French] [ACD/IUPAC Name]
3-(Methoxycarbonyl)phenyl 2-methoxybenzoate [ACD/IUPAC Name]
3-(Methoxycarbonyl)phenyl-2-methoxybenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-methoxy-, 3-(methoxycarbonyl)phenyl ester [ACD/Index Name]
(3-methoxycarbonylphenyl) 2-methoxybenzoate
882652-64-4 [RN]
AC1NLHBI
AGN-PC-0LKJBO
AKOS000501214
ARONIS012156
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385835 [DBID]
ZINC06743555 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 440.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 196.3±24.6 °C
Index of Refraction: 1.564
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 286.72
ACD/KOC (pH 5.5): 1998.29
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.72
ACD/KOC (pH 7.4): 1998.29
Polar Surface Area: 62 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 234.7±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-005  (Modified Grain method)
    Subcooled liquid VP: 5.9E-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):  43.65
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.446 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.218E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -6.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0915
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7888  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8097
   Biowin6 (MITI Non-Linear Model):   0.8140
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4352
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00787 Pa (5.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000381 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0136 
       Mackay model           :  0.0296 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1102 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  575.7
      Log Koc:  2.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.715E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.946  days   
  Kb Half-Life at pH 7:     119.455  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.580 (BCF = 38.02)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.026E+005  hours   (8441 days)
    Half-Life from Model Lake :  2.21E+006  hours   (9.209E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0803          12.2         1000       
   Water     17.6            360          1000       
   Soil      82.1            720          1000       
   Sediment  0.273           3.24e+003    0          
     Persistence Time: 736 hr




                    

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