ChemSpider 2D Image | 2-(Diethylamino)-1-phenylethanone | C12H17NO

2-(Diethylamino)-1-phenylethanone

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID369981

More details:

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

2-(Diethylamino)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(Diethylamino)-1-phenylethanone [ACD/IUPAC Name]
2-(Diéthylamino)-1-phényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(diethylamino)-1-phenyl- [ACD/Index Name]
2-(Diethylamino)acetophenone
4061-29-4 [RN]
70964-44-2 [RN]
α-(N,N-diethyl)aminoacetophenone

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

NSC96579 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 280.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 93.8±12.0 °C
Index of Refraction: 1.515
Molar Refractivity: 58.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 3.33
ACD/KOC (pH 7.4): 41.39
Polar Surface Area: 20 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 194.2±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00296  (Modified Grain method)
    Subcooled liquid VP: 0.00563 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2836
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10537 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.627E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5861
   Biowin2 (Non-Linear Model)     :   0.3580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5212  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3662
   Biowin6 (MITI Non-Linear Model):   0.2546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9708
 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):  0.751 Pa (0.00563 mm Hg)
  Log Koa (Koawin est  ): 7.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4E-006 
       Octanol/air (Koa) model:  1.46E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.00032 
       Octanol/air (Koa) model:  0.00117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.9991 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  402.9
      Log Koc:  2.605 

 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 = 0.480 (BCF = 3.021)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4737  hours   (197.4 days)
    Half-Life from Model Lake : 5.179E+004  hours   (2158 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.79         1000       
   Water     21.5            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 995 hr

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