ChemSpider 2D Image | 2,10-DIMETHYL UNDECANONE-6 | C13H26O

2,10-DIMETHYL UNDECANONE-6

  • Molecular FormulaC13H26O
  • Average mass198.345 Da
  • Monoisotopic mass198.198364 Da
  • ChemSpider ID2286725

More details:






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

2,10-DIMETHYL UNDECANONE-6
2,10-Dimethyl-6-undecanon [German] [ACD/IUPAC Name]
2,10-Dimethyl-6-undecanone [ACD/IUPAC Name]
2,10-Diméthyl-6-undécanone [French] [ACD/IUPAC Name]
2,10-Dimethylundecan-6-one
281-703-1 [EINECS]
6-Undecanone, 2,10-dimethyl- [ACD/Index Name]
84012-62-4 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 244.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 76.3±12.1 °C
Index of Refraction: 1.430
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 839.37
ACD/KOC (pH 5.5): 4310.88
ACD/LogD (pH 7.4): 4.15
ACD/BCF (pH 7.4): 839.37
ACD/KOC (pH 7.4): 4310.88
Polar Surface Area: 17 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 241.0±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  238.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0782  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.049
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-004  atm-m3/mole
   Group Method:   1.81E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.374E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -1.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.4351
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7384  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4366
   Biowin6 (MITI Non-Linear Model):   0.5220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0499
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10 Pa (0.075 mm Hg)
  Log Koa (Koawin est  ): 5.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  2.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  1.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9516 E-12 cm3/molecule-sec
      Half-Life =     0.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.773 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  695.7
      Log Koc:  2.842 

 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 = 2.787 (BCF = 612.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  0.00181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.893  hours
    Half-Life from Model Lake :      138.7  hours   (5.781 days)

 Removal In Wastewater Treatment:
    Total removal:              70.24  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    50.20  percent
    Total to Air:               19.63  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.889           13.5         1000       
   Water     8.55            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6.86            8.1e+003     0          
     Persistence Time: 976 hr




                    

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