ChemSpider 2D Image | 5-Methylhexan-3-one | C8H15NO4

5-Methylhexan-3-one

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID72701

More details:






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

5-Methylhexan-3-one
2,2'-Iminodiacétate de diéthyle [French] [ACD/IUPAC Name]
228-533-6 [EINECS]
6290-05-7 [RN]
Diethyl 2,2'-iminodiacetate [ACD/IUPAC Name]
Diethyl Iminodiacetate
Diethyl-2,2'-iminodiacetat [German] [ACD/IUPAC Name]
Glycine, N- (2-ethoxy-2-oxoethyl)-, ethyl ester
Glycine, N-(2-ethoxy-2-oxoethyl)-, ethyl ester [ACD/Index Name]
IMINODIACETIC ACID DIETHYL ESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00041925 [DBID]
07.05.6290 [DBID]
444049_ALDRICH [DBID]
NSC 6950 [DBID]
NSC6950 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 104.1±23.2 °C
Index of Refraction: 1.438
Molar Refractivity: 46.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 34.26
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.09
Polar Surface Area: 65 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 176.4±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) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.108  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.262e+005
       log Kow used: -0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.294E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -5.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1597
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0859  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0759  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0685
   Biowin6 (MITI Non-Linear Model):   0.9686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3019
 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):  13.5 Pa (0.101 mm Hg)
  Log Koa (Koawin est  ): 5.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-007 
       Octanol/air (Koa) model:  7.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-006 
       Mackay model           :  1.78E-005 
       Octanol/air (Koa) model:  5.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.7088 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.35
      Log Koc:  1.055 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.096E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.591  days   
  Kb Half-Life at pH 7:      25.909  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.217E+004  hours   (507 days)
    Half-Life from Model Lake : 1.328E+005  hours   (5535 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.382           3.58         1000       
   Water     45.5            360          1000       
   Soil      54              720          1000       
   Sediment  0.0838          3.24e+003    0          
     Persistence Time: 381 hr




                    

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