ChemSpider 2D Image | 3590 | C14H26O2

3590

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID453840

More details:






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

?-tetradecalactone
220-334-2 [EINECS]
2721-22-4 [RN]
2H-Pyran-2-one, tetrahydro-6-nonyl- [ACD/Index Name]
3590
6-Nonyltetrahydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
6-Nonyltetrahydro-2H-pyran-2-one [ACD/IUPAC Name]
6-Nonyltétrahydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
d-Tetradecalactone
MFCD00059809 [MDL number]
More...

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

46339AI51N [DBID]
UNII:46339AI51N [DBID]
87170_FLUKA [DBID]
FEMA No. 3590 [DBID]
W359009_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar B24794
      36/37/38 Alfa Aesar B24794
      H315-H319-H335 Alfa Aesar B24794
      IRRITANT Alfa Aesar B24794
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24794
      Warning Alfa Aesar B24794
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B24794
  • Gas Chromatography
    • Retention Index (Kovats):

      1801 (estimated with error: 47) NIST Spectra mainlib_236703
    • Retention Index (Normal Alkane):

      1938 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: -10 0C (3 min) ^ 50 0C/min -> 40 0C ^ 5 0C/min -> 290 0C (5 min); CAS no: 2721224; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Watanabe, A.; Ueda, Y.; Higuchi, M.; Shiba, N., Analysis of volatile compounds in beef fat by dinamic-headspace solid phase microextraction combined with gas chromatography - mass spectrometry, J. Food Sci., 73(5), 2008, 420-425.) NIST Spectra nist ri
      2675 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 230 C; End time: 15 min; Start time: 5 min; CAS no: 2721224; Active phase: EC-1000; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bendall, J.G., Aroma compounds of fresh milk from New Zealand cows fed different diets, J. Agric. Food Chem., 49, 2001, 4825-4832.) NIST Spectra nist ri
    • Retention Index (Linear):

      2701 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 2721224; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Yoshimura, Y.; Yoshimura, T.; Noda, K.; Osajima, Y., Volatile flavor compounds of sweetened condensed milk, J. Food Sci., 66(6), 2001, 804-807.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 322.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 133.0±16.4 °C
Index of Refraction: 1.451
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4688.10
ACD/KOC (pH 5.5): 14767.01
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4688.10
ACD/KOC (pH 7.4): 14767.01
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 247.1±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000179  (Modified Grain method)
    Subcooled liquid VP: 0.000244 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):  4.294
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0998 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   9.52E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1375  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8498
   Biowin6 (MITI Non-Linear Model):   0.9222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4980
 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):  0.0325 Pa (0.000244 mm Hg)
  Log Koa (Koawin est  ): 5.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-005 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00332 
       Mackay model           :  0.00732 
       Octanol/air (Koa) model:  9.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0857 E-12 cm3/molecule-sec
      Half-Life =     0.560 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00532 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2990
      Log Koc:  3.476 

 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 = 1.789 (BCF = 61.56)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.000952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.461  hours
    Half-Life from Model Lake :        153  hours   (6.375 days)

 Removal In Wastewater Treatment:
    Total removal:              65.59  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    52.67  percent
    Total to Air:               12.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             13.4         1000       
   Water     15.1            360          1000       
   Soil      77              720          1000       
   Sediment  6.18            3.24e+003    0          
     Persistence Time: 445 hr




                    

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