ChemSpider 2D Image | 5-Undecanone | C11H22O

5-Undecanone

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID89118

More details:

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

33083-83-9 [RN]
5-Undecanon [German] [ACD/IUPAC Name]
5-Undecanone [ACD/Index Name] [ACD/IUPAC Name]
5-Undécanone [French] [ACD/IUPAC Name]
MFCD00048899 [MDL number]
Undecan-5-one
[33083-83-9] [RN]
251-371-2 [EINECS]
Butyl hexyl ketone
Di-n-Pentyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC158513 [DBID]
ZINC01606035 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 226.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 72.8±14.0 °C
Index of Refraction: 1.425
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.09
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.84
ACD/KOC (pH 5.5): 1973.87
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.84
ACD/KOC (pH 7.4): 1973.87
Polar Surface Area: 17 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 207.2±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.14  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  2 deg C
    BP  (exp database):  227 deg C
    VP  (exp database):  5.00E-02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  42.95
       log Kow used: 3.69 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  50 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.664 mg/L
    Wat Sol (Exper. database match) =  50.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-004  atm-m3/mole
   Group Method:   6.29E-004  atm-m3/mole
   Exper Database: 2.24E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.304E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -2.038  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8902
   Biowin2 (Non-Linear Model)     :   0.9786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3970  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1180  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7194
   Biowin6 (MITI Non-Linear Model):   0.8719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1425
 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):  6.67 Pa (0.05 mm Hg)
  Log Koa (Koawin est  ): 5.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  1.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-005 
       Mackay model           :  3.6E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1423 E-12 cm3/molecule-sec
      Half-Life =     0.663 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.951 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  291.1
      Log Koc:  2.464 

 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 = 2.144 (BCF = 139.4)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  0.000224 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.743  hours
    Half-Life from Model Lake :      161.2  hours   (6.715 days)

 Removal In Wastewater Treatment:
    Total removal:              25.36  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.15  percent
    Total to Air:                7.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.83            15.9         1000       
   Water     22.6            208          1000       
   Soil      73.5            416          1000       
   Sediment  0.983           1.87e+003    0          
     Persistence Time: 268 hr

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