ChemSpider 2D Image | 5-Nonen-2-one | C9H16O

5-Nonen-2-one

  • Molecular FormulaC9H16O
  • Average mass140.223 Da
  • Monoisotopic mass140.120117 Da
  • ChemSpider ID4515872
  • Double-bond stereo - Double-bond stereo


More details:






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

(5E)-5-Nonen-2-on [German] [ACD/IUPAC Name]
(5E)-5-Nonen-2-one [ACD/IUPAC Name]
(5E)-5-Nonén-2-one [French] [ACD/IUPAC Name]
5-Nonen-2-one [ACD/Index Name] [ACD/IUPAC Name]
5-Nonen-2-one, (5E)- [ACD/Index Name]
75606-70-1 [RN]
(5E)-non-5-en-2-one
(E)-5-nonen-2-one
(E)-non-5-en-2-one
27039-84-5 [RN]
More...

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

S997U4XU8E [DBID]
UNII:S997U4XU8E [DBID]
UNII-S997U4XU8E [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1060 (estimated with error: 57) NIST Spectra mainlib_46587
    • Retention Index (Linear):

      1435 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 27039845; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tanchotikul, U.; Hsieh, T.C.-Y., Volatile Flavor Components in Crayfish Waste, J. Food Sci., 54(6), 1989, 1515-1520.) NIST Spectra nist ri
      1437 (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: 40 C; End T: 175 C; End time: 20 min; Start time: 5 min; CAS no: 27039845; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vejaphan, W.; Hsieh, T.C.Y.; Williams, S.S., Volatile flavor components from boiled crayfish (Procambarus clarkii) tail meat, J. Food Sci., 53(6), 1988, 1666-1670.) 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: 196.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 62.7±5.6 °C
Index of Refraction: 1.435
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 40.20
ACD/KOC (pH 5.5): 489.70
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 40.20
ACD/KOC (pH 7.4): 489.70
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 167.8±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.794  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  616.4
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  856.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-004  atm-m3/mole
   Group Method:   8.29E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.377E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -2.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7960
   Biowin2 (Non-Linear Model)     :   0.9174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1651  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8923  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6236
   Biowin6 (MITI Non-Linear Model):   0.7549
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0758
 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):  96.9 Pa (0.727 mm Hg)
  Log Koa (Koawin est  ): 4.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-008 
       Octanol/air (Koa) model:  7.94E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-006 
       Mackay model           :  2.48E-006 
       Octanol/air (Koa) model:  6.35E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4711 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  71.0711 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.022 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.806 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.8E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.68
      Log Koc:  1.912 

 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 = 1.222 (BCF = 16.69)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.572  hours
    Half-Life from Model Lake :      203.7  hours   (8.488 days)

 Removal In Wastewater Treatment:
    Total removal:               7.09  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:                4.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.215           1.39         1000       
   Water     25.5            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.178           3.24e+003    0          
     Persistence Time: 391 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form