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Search term: YUPOCHDBBHTUBJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Caprinone | C19H38O

Caprinone

  • Molecular FormulaC19H38O
  • Average mass282.504 Da
  • Monoisotopic mass282.292267 Da
  • ChemSpider ID10010

More details:

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

10-Nonadecanon [German] [ACD/IUPAC Name]
10-Nonadecanone [ACD/Index Name] [ACD/IUPAC Name]
10-Nonadécanone [French] [ACD/IUPAC Name]
207-994-7 [EINECS]
504-57-4 [RN]
Caprinone
Di-n-nonyl ketone
Dinonyl ketone
MFCD00009584 [MDL number]
nonadecan-10-one
More...

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

AI3-01851 [DBID]
AI3-05050 [DBID]
AIDS017589 [DBID]
AIDS-017589 [DBID]
BRN 0969155 [DBID]
C02457 [DBID]
CHEBI:16109 [DBID]
NSC 1773 [DBID]
NSC 65426 [DBID]
NSC1773 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2046 (estimated with error: 57) NIST Spectra mainlib_118298, replib_108123, replib_238475

    • Retention Index (Normal Alkane):

      2045 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 504574; 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
      2065.5 (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: 504574; 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
      2082 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 504574; Active phase: BPX5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Bode, H.B.; Wenzel, S.C.; Muller, R.; Schulz, S., Biosinthesis and Identification of Volatiles Released by the Myxobacterium Stigmatella aurantiaca, ChemBioChem, 6, 2005, 2023-2033.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 351.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 81.6±14.6 °C
Index of Refraction: 1.444
Molar Refractivity: 90.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 8.38
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 867026.06
ACD/LogD (pH 7.4): 8.38
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 867026.06
Polar Surface Area: 17 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 339.3±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000145  (Modified Grain method)
    MP  (exp database):  65.5 deg C
    Subcooled liquid VP: 0.000348 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):  0.004793
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0033272 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-003  atm-m3/mole
   Group Method:   9.96E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.125E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -0.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8367
   Biowin2 (Non-Linear Model)     :   0.9030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1491  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9561  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7809
   Biowin6 (MITI Non-Linear Model):   0.8923
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0654
 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):  0.0464 Pa (0.000348 mm Hg)
  Log Koa (Koawin est  ): 8.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-005 
       Octanol/air (Koa) model:  5.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00233 
       Mackay model           :  0.00515 
       Octanol/air (Koa) model:  0.00433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4467 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00374 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.898E+004
      Log Koc:  4.591 

 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 = 2.457 (BCF = 286.4)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  0.00996 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.814  hours
    Half-Life from Model Lake :      160.7  hours   (6.697 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           9.35         1000       
   Water     3.84            360          1000       
   Soil      28.4            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

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