ChemSpider 2D Image | Methyl (5-tetradecyltetrahydro-2-furanyl)acetate | C21H40O3

Methyl (5-tetradecyltetrahydro-2-furanyl)acetate

  • Molecular FormulaC21H40O3
  • Average mass340.540 Da
  • Monoisotopic mass340.297760 Da
  • ChemSpider ID4438008

More details:

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

(5-Tétradécyltétrahydro-2-furanyl)acétate de méthyle [French] [ACD/IUPAC Name]
2-Furanacetic acid, tetrahydro-5-tetradecyl-, methyl ester [ACD/Index Name]
Methyl (5-tetradecyltetrahydro-2-furanyl)acetate [ACD/IUPAC Name]
Methyl-(5-tetradecyltetrahydro-2-furanyl)acetat [German] [ACD/IUPAC Name]
828263-33-8 [RN]
METHYL 2-(5-TETRADECYLOXOLAN-2-YL)ACETATE

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

AIDS224734 [DBID]
AIDS-224734 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 417.6±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 159.5±6.1 °C
Index of Refraction: 1.452
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 7.58
ACD/LogD (pH 5.5): 7.92
ACD/BCF (pH 5.5): 614052.69
ACD/KOC (pH 5.5): 483914.00
ACD/LogD (pH 7.4): 7.92
ACD/BCF (pH 7.4): 614052.69
ACD/KOC (pH 7.4): 483914.00
Polar Surface Area: 36 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 373.0±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-006  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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):  0.001887
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0056523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-005  atm-m3/mole
   Group Method:   1.99E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.393E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -3.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5207
   Biowin2 (Non-Linear Model)     :   0.6608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8765  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8447  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8012
   Biowin6 (MITI Non-Linear Model):   0.7857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4765
 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):  0.0022 Pa (1.65E-005 mm Hg)
  Log Koa (Koawin est  ): 10.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00136 
       Octanol/air (Koa) model:  0.0213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0469 
       Mackay model           :  0.0984 
       Octanol/air (Koa) model:  0.631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.5718 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.004E+004
      Log Koc:  4.302 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.260E-002  L/mol-sec
  Kb Half-Life at pH 8:      97.114  days   
  Kb Half-Life at pH 7:       2.659  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.355 (BCF = 226.6)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.51  hours   (3.271 days)
    Half-Life from Model Lake :       1011  hours   (42.13 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.207           5.89         1000       
   Water     3.83            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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