ChemSpider 2D Image | 3-Icosanone | C20H40O

3-Icosanone

  • Molecular FormulaC20H40O
  • Average mass296.531 Da
  • Monoisotopic mass296.307922 Da
  • ChemSpider ID17068

More details:






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

2955-56-8 [RN]
3-Eicosanone [ACD/Index Name]
3-Icosanon [German] [ACD/IUPAC Name]
3-Icosanone [ACD/IUPAC Name]
3-Icosanone [French] [ACD/IUPAC Name]
Icosan-3-one
MFCD00026673
https://mcule.com/MCULE-3325148893

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

NSC406005 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 350.9±5.0 °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: 65.3±13.2 °C
Index of Refraction: 1.445
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.88
ACD/LogD (pH 5.5): 8.44
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 926042.56
ACD/LogD (pH 7.4): 8.44
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 926042.56
Polar Surface Area: 17 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 355.8±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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00019 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):  0.001514
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.12E-003  atm-m3/mole
   Group Method:   1.41E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.070E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -0.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.712
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7216
   Biowin2 (Non-Linear Model)     :   0.5470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6668  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7886
   Biowin6 (MITI Non-Linear Model):   0.8946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4091
 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):  0.0253 Pa (0.00019 mm Hg)
  Log Koa (Koawin est  ): 8.712
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  0.000126 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00426 
       Mackay model           :  0.00938 
       Octanol/air (Koa) model:  0.01 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2586 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00682 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.189E+004
      Log Koc:  4.857 

 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 = 1.784 (BCF = 60.85)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.0141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.829  hours
    Half-Life from Model Lake :      164.3  hours   (6.848 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           9.78         1000       
   Water     3.77            360          1000       
   Soil      28.1            720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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