ChemSpider 2D Image | YD4577000 | C13H26O

YD4577000

  • Molecular FormulaC13H26O
  • Average mass198.345 Da
  • Monoisotopic mass198.198364 Da
  • ChemSpider ID9621

More details:






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

207-324-3 [EINECS]
462-18-0 [RN]
7-Tridecanon [German] [ACD/IUPAC Name]
7-Tridecanone [ACD/Index Name] [ACD/IUPAC Name]
7-Tridécanone [French] [ACD/IUPAC Name]
Dihexyl ketone
MFCD00009543 [MDL number]
tridecan-7-one
YD4577000
[462-18-0]
More...

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

L0RDD0T8DG [DBID]
AI3-11050 [DBID]
BRN 1757672 [DBID]
D104205_ALDRICH [DBID]
NCIOpen2_000905 [DBID]
NSC 77941 [DBID]
NSC77941 [DBID]
UNII:L0RDD0T8DG [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1449 (estimated with error: 57) NIST Spectra mainlib_232741, replib_27571, replib_114085
    • Retention Index (Normal Alkane):

      1458 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 462180; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1448 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 462180; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Junkes, B.S.; Castanho, R.D.M.; Amboni, C.; Yunes, R.A.; Heinzen, V.E.F., Semiempirical Topological Index: A Novel Molecular Descriptor for Quantitative Structure-Retention Relationship Studies, Internet Electronic Journal of Molecular Design, 2(1), 2003, 33-49.) NIST Spectra nist ri
      1460.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 250 C; CAS no: 462180; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Raymer, J.; Wiesler, D.; Novotny, M., Structure-retention studies of model ketones by capillary gas chromatography, J. Chromatogr., 325, 1985, 13-22.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 260.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 79.7±14.0 °C
Index of Refraction: 1.432
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1965.26
ACD/KOC (pH 5.5): 7925.49
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1965.26
ACD/KOC (pH 7.4): 7925.49
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 240.2±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0213  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  261 deg C
    VP  (exp database):  6.68E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00801 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.53
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-004  atm-m3/mole
   Group Method:   1.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.227E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -1.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.9685
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3350  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0775  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7348
   Biowin6 (MITI Non-Linear Model):   0.8773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0905
 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):  1.07 Pa (0.00801 mm Hg)
  Log Koa (Koawin est  ): 6.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  3.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000101 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  2.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9684 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  990.3
      Log Koc:  2.996 

 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 = 1.901 (BCF = 79.53)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.097  hours
    Half-Life from Model Lake :        141  hours   (5.874 days)

 Removal In Wastewater Treatment:
    Total removal:              72.18  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    59.21  percent
    Total to Air:               12.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.6             13.5         1000       
   Water     18.6            208          1000       
   Soil      72.1            416          1000       
   Sediment  6.62            1.87e+003    0          
     Persistence Time: 276 hr




                    

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