ChemSpider 2D Image | 2-Hexanone-1,1,1,3,3-d5 | C6H7D5O

2-Hexanone-1,1,1,3,3-d5

  • Molecular FormulaC6H7D5O
  • Average mass105.190 Da
  • Monoisotopic mass105.120201 Da
  • ChemSpider ID121993

  • Non-standard isotope - Non-standard isotope

More details:

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

(1,1,1,3,3-2H5)Hexan-2-one
2-(1,1,1,3,3-2H5)Hexanon [German] [ACD/IUPAC Name]
2-(1,1,1,3,3-2H5)Hexanone [ACD/IUPAC Name]
2-(1,1,1,3,3-2H5)Hexanone [French] [ACD/IUPAC Name]
2-Hexanone-1,1,1,3,3-d5 [ACD/Index Name]
2-Hexanone-1,1,1,3,3-d5
4840-82-8 [RN]
2-Hexanone, 1,1,1,3,3-d5-
Methyl n-Butyl Ketone

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

CCRIS 8810 [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: 127.8±3.0 °C at 760 mmHg
Vapour Pressure: 13.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±0.0 kJ/mol
Flash Point: 35.0±0.0 °C
Index of Refraction: 1.395
Molar Refractivity: 29.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.34
ACD/KOC (pH 5.5): 130.54
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.34
ACD/KOC (pH 7.4): 130.54
Polar Surface Area: 17 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 124.7±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) =  1.24
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  118.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -55.5 deg C
    BP  (exp database):  127.6 deg C
    VP  (exp database):  1.16E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7745
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.75e+004 mg/L (20 deg C)
        Exper. Ref:  PAPA,AJ & SHERMAN,PDJR (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11298 mg/L
    Wat Sol (Exper. database match) =  17500.00
       Exper. Ref:  PAPA,AJ & SHERMAN,PDJR (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-004  atm-m3/mole
   Group Method:   1.12E-004  atm-m3/mole
   Exper Database: 9.32E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.314E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -2.419  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.799
      Log Koa (experimental database):  3.680

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8151
   Biowin2 (Non-Linear Model)     :   0.9515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2537  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6810
   Biowin6 (MITI Non-Linear Model):   0.8575
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0453
 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):  1.55E+003 Pa (11.6 mm Hg)
  Log Koa (Exp database): 3.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-009 
       Octanol/air (Koa) model:  1.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-008 
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  9.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7601 E-12 cm3/molecule-sec
      Half-Life =     1.582 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.13E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.02
      Log Koc:  1.115 

 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 = 0.363 (BCF = 2.305)
       log Kow used: 1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  9.32E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.308  hours
    Half-Life from Model Lake :      163.6  hours   (6.818 days)

 Removal In Wastewater Treatment:
    Total removal:               6.46  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                4.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.65            28.2         1000       
   Water     37.9            208          1000       
   Soil      55.4            416          1000       
   Sediment  0.0796          1.87e+003    0          
     Persistence Time: 206 hr

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