ChemSpider 2D Image | 1-[5-(Tetradecyloxy)-2-furyl]ethanone | C20H34O3

1-[5-(Tetradecyloxy)-2-furyl]ethanone

  • Molecular FormulaC20H34O3
  • Average mass322.482 Da
  • Monoisotopic mass322.250793 Da
  • ChemSpider ID90848

More details:

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

1-(5-(Tetradecyloxy)-2-furanyl)ethanone
1-[5-(Tetradecyloxy)-2-furyl]ethanon [German] [ACD/IUPAC Name]
1-[5-(Tetradecyloxy)-2-furyl]ethanone [ACD/IUPAC Name]
1-[5-(Tétradécyloxy)-2-furyl]éthanone [French] [ACD/IUPAC Name]
54857-96-4 [RN]
Ethanone, 1-[5-(tetradecyloxy)-2-furanyl]- [ACD/Index Name]
1-[5-(TETRADECYLOXY)FURAN-2-YL]ETHANONE
5659-23-4 [RN]
Rmi 15,731

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

47E4GM277B [DBID]
AIDS195561 [DBID]
AIDS-195561 [DBID]
NSC 317936 [DBID]
NSC317936 [DBID]
RMI 15731 [DBID]
RMI-15731 [DBID]
UNII:47E4GM277B [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: 417.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 206.0±23.2 °C
Index of Refraction: 1.470
Molar Refractivity: 95.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 7.74
ACD/BCF (pH 5.5): 448884.31
ACD/KOC (pH 5.5): 386696.22
ACD/LogD (pH 7.4): 7.74
ACD/BCF (pH 7.4): 448884.31
ACD/KOC (pH 7.4): 386696.22
Polar Surface Area: 39 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 342.3±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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 1.74E-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):  0.005702
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0088599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -3.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8412
   Biowin2 (Non-Linear Model)     :   0.8878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7254
   Biowin6 (MITI Non-Linear Model):   0.7746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2923
 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):  0.00232 Pa (1.74E-005 mm Hg)
  Log Koa (Koawin est  ): 10.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.00475 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0446 
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  0.276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.5773 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.095E+004
      Log Koc:  4.707 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.113 (BCF = 129.6)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.55  hours   (1.981 days)
    Half-Life from Model Lake :      669.3  hours   (27.89 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0176          1.13         1000       
   Water     2.04            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.04e+003 hr

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