ChemSpider 2D Image | Decanophenone | C16H24O

Decanophenone

  • Molecular FormulaC16H24O
  • Average mass232.361 Da
  • Monoisotopic mass232.182709 Da
  • ChemSpider ID72397

More details:

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

1-Decanone, 1-phenyl- [ACD/Index Name]
1-Phenyl-1-decanon [German] [ACD/IUPAC Name]
1-Phenyl-1-decanone [ACD/IUPAC Name]
1-Phényl-1-décanone [French] [ACD/IUPAC Name]
1-phenyldecan-1-one
227-946-9 [EINECS]
6048-82-4 [RN]
Decanophenone
Ketone, nonyl phenyl
MFCD00009582 [MDL number]
More...

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

232009_ALDRICH [DBID]
311286_ALDRICH [DBID]
NSC 22014 [DBID]
NSC22014 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L06923
  • Gas Chromatography

    • Retention Index (Kovats):

      1824 (estimated with error: 57) NIST Spectra mainlib_117746, replib_114852, replib_231592

    • Retention Index (Normal Alkane):

      1903 (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: 6048824; 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: 0.9±0.1 g/cm3
Boiling Point: 327.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 127.3±7.2 °C
Index of Refraction: 1.492
Molar Refractivity: 73.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 6.24
ACD/BCF (pH 5.5): 32796.58
ACD/KOC (pH 5.5): 59431.13
ACD/LogD (pH 7.4): 6.24
ACD/BCF (pH 7.4): 32796.58
ACD/KOC (pH 7.4): 59431.13
Polar Surface Area: 17 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 253.0±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000186  (Modified Grain method)
    Subcooled liquid VP: 0.000546 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):  0.4854
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-005  atm-m3/mole
   Group Method:   1.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -2.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.9478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9835  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7642  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5754
   Biowin6 (MITI Non-Linear Model):   0.6697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0042
 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):  0.0728 Pa (0.000546 mm Hg)
  Log Koa (Koawin est  ): 8.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.12E-005 
       Octanol/air (Koa) model:  2.53E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00149 
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  0.00202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5008 E-12 cm3/molecule-sec
      Half-Life =     0.690 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00239 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6481
      Log Koc:  3.812 

 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 = 1.774 (BCF = 59.41)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.714  hours
    Half-Life from Model Lake :      201.1  hours   (8.378 days)

 Removal In Wastewater Treatment:
    Total removal:              89.51  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            16.6         1000       
   Water     10.3            360          1000       
   Soil      49.3            720          1000       
   Sediment  39.3            3.24e+003    0          
     Persistence Time: 703 hr

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