ChemSpider 2D Image | (2S)-1-(Dimethylamino)-2-methyl-3-pentanone | C8H17NO

(2S)-1-(Dimethylamino)-2-methyl-3-pentanone

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID9564347

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-(Dimethylamino)-2-methyl-3-pentanon [German] [ACD/IUPAC Name]
(2S)-1-(Dimethylamino)-2-methyl-3-pentanone [ACD/IUPAC Name]
(2S)-1-(Diméthylamino)-2-méthyl-3-pentanone [French] [ACD/IUPAC Name]
159144-11-3 [RN]
3-Pentanone, 1-(dimethylamino)-2-methyl-, (2S)- [ACD/Index Name]
(2S)-1-(Dimethylamino)-2-methylpentan-3-one
3-Pentanone,1-(dimethylamino)-2-methyl-, (2S)-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 182.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 48.8±13.7 °C
Index of Refraction: 1.431
Molar Refractivity: 42.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -2.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 20 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 27.5±3.0 dyne/cm
Molar Volume: 165.3±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) =  0.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  171.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.986e+005
       log Kow used: 0.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4562e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.75E-008  atm-m3/mole
   Group Method:   6.29E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.903E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.37  (KowWin est)
  Log Kaw used:  -5.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4809
   Biowin2 (Non-Linear Model)     :   0.1543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6054  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3687
   Biowin6 (MITI Non-Linear Model):   0.3146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0628
 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):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 5.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  2.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  1.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9567 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.27
      Log Koc:  1.436 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.114E+004  hours   (464.2 days)
    Half-Life from Model Lake : 1.216E+005  hours   (5068 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           2.42         1000       
   Water     51.7            900          1000       
   Soil      48.1            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 622 hr

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