ChemSpider 2D Image | MFCD01074182 | C6H7D5O

MFCD01074182

  • Molecular FormulaC6H7D5O
  • Average mass105.190 Da
  • Monoisotopic mass105.120201 Da
  • ChemSpider ID121992

  • Non-standard isotope - Non-standard isotope

More details:

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

2-Pentanone-1,1,1,3,3-d5, 4-methyl- [ACD/Index Name]
4840-81-7 [RN]
4-Methyl(1,1,1,3,3-2H5)pentan-2-one
4-Methyl-2-(1,1,1,3,3-2H5)pentanon [German] [ACD/IUPAC Name]
4-Methyl-2-(1,1,1,3,3-2H5)pentanone [ACD/IUPAC Name]
4-Méthyl-2-(1,1,1,3,3-2H5)pentanone [French] [ACD/IUPAC Name]
4-Methyl-2-pentanone-1,1,1,3,3-d5
Deuterated 4-methyl-2-pentanone
Deuterated methyl isobutyl ketone
Isopropylacetone-D5
More...

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

487724_ALDRICH [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: 116.5±8.0 °C at 760 mmHg
Vapour Pressure: 18.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.5±0.0 kJ/mol
Flash Point: 13.3±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 131.61
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.41
ACD/KOC (pH 7.4): 131.61
Polar Surface Area: 17 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 125.1±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) =  1.16
    Log Kow (Exper. database match) =  1.31
       Exper. Ref:  Tanii,H & Hashimoto,K (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -66.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -84 deg C
    BP  (exp database):  116.5 deg C
    VP  (exp database):  1.99E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8888
       log Kow used: 1.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18934 mg/L
    Wat Sol (Exper. database match) =  19000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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:   1.34E-004  atm-m3/mole
   Exper Database: 1.38E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.31  (exp database)
  Log Kaw used:  -2.249  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.7565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9553  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5319
   Biowin6 (MITI Non-Linear Model):   0.7017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0656
 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):  2.65E+003 Pa (19.9 mm Hg)
  Log Koa (Koawin est  ): 3.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E-009 
       Octanol/air (Koa) model:  8.89E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.08E-008 
       Mackay model           :  9.05E-008 
       Octanol/air (Koa) model:  7.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8642 E-12 cm3/molecule-sec
      Half-Life =     1.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.480 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.56E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.91
      Log Koc:  1.038 

 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 = 0.309 (BCF = 2.036)
       log Kow used: 1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000138 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.267  hours
    Half-Life from Model Lake :      141.4  hours   (5.891 days)

 Removal In Wastewater Treatment:
    Total removal:               8.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                6.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.96            18.2         1000       
   Water     43.3            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0945          3.24e+003    0          
     Persistence Time: 241 hr

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