ChemSpider 2D Image | 2-((2-Methoxyphenoxy)carbonyl)phenyl nicotinate | C20H15NO5

2-((2-Methoxyphenoxy)carbonyl)phenyl nicotinate

  • Molecular FormulaC20H15NO5
  • Average mass349.337 Da
  • Monoisotopic mass349.095032 Da
  • ChemSpider ID272494

More details:

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

2-((2-Methoxyphenoxy)carbonyl)phenyl nicotinate
2-[(2-Methoxyphenoxy)carbonyl]phenyl nicotinate [ACD/IUPAC Name]
2-[(2-Methoxyphenoxy)carbonyl]phenyl-nicotinat [German] [ACD/IUPAC Name]
247-348-1 [EINECS]
25923-90-4 [RN]
3-Pyridinecarboxylic acid, 2-((2-methoxyphenoxy)carbonyl)phenyl ester
3-Pyridinecarboxylic acid, 2-[(2-methoxyphenoxy)carbonyl]phenyl ester [ACD/Index Name]
Nicotinate de 2-[(2-méthoxyphénoxy)carbonyl]phényle [French] [ACD/IUPAC Name]
2-(2-METHOXYPHENOXYCARBONYL)PHENYL PYRIDINE-3-CARBOXYLATE
2-[(2-METHOXYPHENOXY)CARBONYL]PHENYL PYRIDINE-3-CARBOXYLATE

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

NSC208962 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.4±27.3 °C
Index of Refraction: 1.606
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 248.90
ACD/KOC (pH 5.5): 1804.83
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 249.40
ACD/KOC (pH 7.4): 1808.42
Polar Surface Area: 75 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 273.5±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-008  (Modified Grain method)
    Subcooled liquid VP: 7.47E-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):  17.51
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.797E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9069
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8600  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6211
   Biowin6 (MITI Non-Linear Model):   0.4150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7741
 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):  9.96E-005 Pa (7.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0301 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.521 
       Mackay model           :  0.707 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7951 E-12 cm3/molecule-sec
      Half-Life =     0.569 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.614 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.282E+004
      Log Koc:  4.108 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.161E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.830  days   
  Kb Half-Life at pH 7:      98.300  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.602 (BCF = 39.97)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.617E+008  hours   (1.924E+007 days)
    Half-Life from Model Lake : 5.037E+009  hours   (2.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       4.28e-005       13.7         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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