ChemSpider 2D Image | Methyl 5-(adamantan-1-yl)-2-methyl-3-furoate | C17H22O3

Methyl 5-(adamantan-1-yl)-2-methyl-3-furoate

  • Molecular FormulaC17H22O3
  • Average mass274.355 Da
  • Monoisotopic mass274.156891 Da
  • ChemSpider ID2246476

More details:

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

3-Furancarboxylic acid, 2-methyl-5-tricyclo[3.3.1.13,7]dec-1-yl-, methyl ester [ACD/Index Name]
5-(Adamantan-1-yl)-2-méthyl-3-furoate de méthyle [French] [ACD/IUPAC Name]
717829-50-0 [RN]
methyl 2-methyl-5-(tricyclo[3.3.1.13,7]dec-1-yl)furan-3-carboxylate
Methyl 5-(adamantan-1-yl)-2-methyl-3-furoate [ACD/IUPAC Name]
Methyl 5-(adamantan-1-yl)-2-methylfuran-3-carboxylate
Methyl-5-(adamantan-1-yl)-2-methyl-3-furoat [German] [ACD/IUPAC Name]
5-Adamantan-1-yl-2-methyl-furan-3-carboxylic acid methyl ester
methyl 5-(1-adamantyl)-2-methyl-3-furoate
methyl 5-(1-adamantyl)-2-methylfuran-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04825359 [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: 371.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 178.7±24.6 °C
    Index of Refraction: 1.554
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.08
    ACD/LogD (pH 5.5): 4.63
    ACD/BCF (pH 5.5): 1952.06
    ACD/KOC (pH 5.5): 7887.36
    ACD/LogD (pH 7.4): 4.63
    ACD/BCF (pH 7.4): 1952.06
    ACD/KOC (pH 7.4): 7887.36
    Polar Surface Area: 39 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 235.4±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  0.4571
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.267E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -2.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4461  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5130
   Biowin6 (MITI Non-Linear Model):   0.2550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4748
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 8.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  2.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.00237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8543 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.603E+004
      Log Koc:  4.415 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.063E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.876  days   
  Kb Half-Life at pH 7:       1.064  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.427 (BCF = 2671)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.64  hours
    Half-Life from Model Lake :      385.8  hours   (16.08 days)

 Removal In Wastewater Treatment:
    Total removal:              86.30  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.36  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           5.85         1000       
   Water     7.88            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  38.3            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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