ChemSpider 2D Image | 1-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)tridecyl acetate | C19H32O5

1-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)tridecyl acetate

  • Molecular FormulaC19H32O5
  • Average mass340.454 Da
  • Monoisotopic mass340.224976 Da
  • ChemSpider ID131387

More details:

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

1-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)tridecyl acetate [ACD/IUPAC Name]
1-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)tridecyl-acetat [German] [ACD/IUPAC Name]
120755-15-9 [RN]
2(5H)-Furanone, 4-[1-(acetyloxy)tridecyl]-5-hydroxy- [ACD/Index Name]
Acétate de 1-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)tridécyle [French] [ACD/IUPAC Name]
1-(2-HYDROXY-5-OXO-2H-FURAN-3-YL)TRIDECYL ACETATE
2(5H)-Furanone,4-[1-(acetyloxy)tridecyl]-5-hydroxy-

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

Agn-190383 [DBID]
GN8JP0Y3QA [DBID]
Agn 190383 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 490.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.2±6.0 kJ/mol
Flash Point: 166.2±22.2 °C
Index of Refraction: 1.494
Molar Refractivity: 92.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.86
ACD/BCF (pH 5.5): 2906.32
ACD/KOC (pH 5.5): 10486.93
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 2892.60
ACD/KOC (pH 7.4): 10437.42
Polar Surface Area: 73 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 318.2±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-010  (Modified Grain method)
    Subcooled liquid VP: 4.24E-009 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):  1.117
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.056E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2010
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1855  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2130  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0602
   Biowin6 (MITI Non-Linear Model):   0.9591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9216
 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):  5.65E-007 Pa (4.24E-009 mm Hg)
  Log Koa (Koawin est  ): 13.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31 
       Octanol/air (Koa) model:  3.42 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.8146 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.259 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  419.6
      Log Koc:  2.623 

 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 = 2.187 (BCF = 153.9)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.484E+006  hours   (2.285E+005 days)
    Half-Life from Model Lake : 5.982E+007  hours   (2.493E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.12            2.04         1000       
   Water     16.3            360          1000       
   Soil      62.7            720          1000       
   Sediment  20.8            3.24e+003    0          
     Persistence Time: 645 hr

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