ChemSpider 2D Image | Methyl 5-[(2-naphthyloxy)methyl]-2-furoate | C17H14O4

Methyl 5-[(2-naphthyloxy)methyl]-2-furoate

  • Molecular FormulaC17H14O4
  • Average mass282.291 Da
  • Monoisotopic mass282.089203 Da
  • ChemSpider ID778534

More details:






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

2-Furancarboxylic acid, 5-[(2-naphthalenyloxy)methyl]-, methyl ester [ACD/Index Name]
5-[(2-Naphtyloxy)méthyl]-2-furoate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-[(2-naphthyloxy)methyl]-2-furoate [ACD/IUPAC Name]
Methyl-5-[(2-naphthyloxy)methyl]-2-furoat [German] [ACD/IUPAC Name]
402736-34-9 [RN]
5-(Naphthalen-2-yloxymethyl)-furan-2-carboxylic ac
5-(Naphthalen-2-yloxymethyl)-furan-2-carboxylic acid methyl ester
5-(NAPHTHALEN-2-YLOXYMETHYL)-FURAN-2-CARBOXYLICACID METHYL ESTER
AC1LHOKK
AGN-PC-0JXNNK
More...

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

ChemDiv3_006041 [DBID]
ZINC00465767 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 227.9±25.9 °C
Index of Refraction: 1.610
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 980.65
ACD/KOC (pH 5.5): 4818.66
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 980.65
ACD/KOC (pH 7.4): 4818.66
Polar Surface Area: 49 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 228.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  7.051
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9192
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7465  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4299
   Biowin6 (MITI Non-Linear Model):   0.2934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2402
 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):  0.00151 Pa (1.13E-005 mm Hg)
  Log Koa (Koawin est  ): 10.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  0.00303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0671 
       Mackay model           :  0.137 
       Octanol/air (Koa) model:  0.195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.2472 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+004
      Log Koc:  4.126 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.314 (BCF = 206.3)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+004  hours   (2546 days)
    Half-Life from Model Lake : 6.667E+005  hours   (2.778E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.034           1.08         1000       
   Water     15.6            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  2.98            8.1e+003     0          
     Persistence Time: 1.23e+003 hr




                    

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