ChemSpider 2D Image | EL7525000 | C8H17NO

EL7525000

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID17654

More details:

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

1-Diethylamino-3-Butanone
221-970-3 [EINECS]
2-Butanone, 4- (diethylamino)-
2-Butanone, 4-(diethylamino)- [ACD/Index Name]
2-Butanone, 4-diethylamino-
3299-38-5 [RN]
4-(Diethylamino)-2-butanon [German] [ACD/IUPAC Name]
4-(Diethylamino)-2-butanone [ACD/IUPAC Name]
4-(Diéthylamino)-2-butanone [French] [ACD/IUPAC Name]
4-(Diethylamino)butan-2-one
More...

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

MFCD00009056 [DBID]
126063_ALDRICH [DBID]
BRN 1746141 [DBID]
NSC 28042 [DBID]
NSC28042 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1002 (estimated with error: 89) NIST Spectra mainlib_235928, replib_60905, replib_190428

    • Retention Index (Normal Alkane):

      1025 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3299385; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3299385; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3299385; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 188.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 43.3±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): -2.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 20 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 165.0±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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.792  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.45e+005
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0623e+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:   2.94E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.326E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (KowWin est)
  Log Kaw used:  -5.629  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.069
      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)    :   0.5178
   Biowin6 (MITI Non-Linear Model):   0.5401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7654
 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):  96 Pa (0.72 mm Hg)
  Log Koa (Koawin est  ): 6.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12E-008 
       Octanol/air (Koa) model:  2.88E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.13E-006 
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  2.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.5468 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.083 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.86
      Log Koc:  1.503 

 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: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.383E+004  hours   (993.1 days)
    Half-Life from Model Lake : 2.601E+005  hours   (1.084E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.127           2.17         1000       
   Water     50.2            900          1000       
   Soil      49.5            1.8e+003     1000       
   Sediment  0.099           8.1e+003     0          
     Persistence Time: 667 hr

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