ChemSpider 2D Image | Methyl 2-(3-methoxy-3-oxopropyl)-4-methyl-5-pentyl-3-furoate | C16H24O5

Methyl 2-(3-methoxy-3-oxopropyl)-4-methyl-5-pentyl-3-furoate

  • Molecular FormulaC16H24O5
  • Average mass296.359 Da
  • Monoisotopic mass296.162384 Da
  • ChemSpider ID523164

More details:

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

2-(3-Méthoxy-3-oxopropyl)-4-méthyl-5-pentyl-3-furoate de méthyle [French] [ACD/IUPAC Name]
2-Furanpropanoic acid, 3-(methoxycarbonyl)-4-methyl-5-pentyl-, methyl ester [ACD/Index Name]
Methyl 2-(3-methoxy-3-oxopropyl)-4-methyl-5-pentyl-3-furoate [ACD/IUPAC Name]
Methyl 3-[3-(methoxycarbonyl)-4-methyl-5-pentyl-2-furanyl]propionate
Methyl-2-(3-methoxy-3-oxopropyl)-4-methyl-5-pentyl-3-furoat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 388.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 188.5±27.9 °C
Index of Refraction: 1.481
Molar Refractivity: 79.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1356.26
ACD/KOC (pH 5.5): 6077.57
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1356.26
ACD/KOC (pH 7.4): 6077.57
Polar Surface Area: 66 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 35.9±3.0 dyne/cm
Molar Volume: 278.0±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000215 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):  0.9559
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9789 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.610E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2273
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.6674
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1120
 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):  0.0287 Pa (0.000215 mm Hg)
  Log Koa (Koawin est  ): 9.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  0.00091 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00377 
       Mackay model           :  0.0083 
       Octanol/air (Koa) model:  0.0679 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.8533 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00603 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2220
      Log Koc:  3.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.915E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.520  days   
  Kb Half-Life at pH 7:     275.196  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.024 (BCF = 1056)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2207  hours   (91.97 days)
    Half-Life from Model Lake : 2.422E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.35  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.202           2.42         1000       
   Water     19.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  15.8            3.24e+003    0          
     Persistence Time: 547 hr

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