ChemSpider 2D Image | 2-(Ethylamino)-1-(4-methylphenyl)-1-pentanone | C14H21NO

2-(Ethylamino)-1-(4-methylphenyl)-1-pentanone

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID178132

More details:

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

1-Pentanone, 2-(ethylamino)-1-(4-methylphenyl)- [ACD/Index Name]
2-(Ethylamino)-1-(4-methylphenyl)-1-pentanon [German] [ACD/IUPAC Name]
2-(Ethylamino)-1-(4-methylphenyl)-1-pentanone [ACD/IUPAC Name]
2-(Éthylamino)-1-(4-méthylphényl)-1-pentanone [French] [ACD/IUPAC Name]
746540-82-9 [RN]
1-(4-methylphenyl)-2-(ethylamino)pentan-1-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.1±3.0 kJ/mol
Flash Point: 114.2±23.3 °C
Index of Refraction: 1.504
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 1.05
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 53.38
ACD/KOC (pH 7.4): 453.81
Polar Surface Area: 29 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 229.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000245  (Modified Grain method)
    Subcooled liquid VP: 0.000927 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):  175.7
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1583.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.024E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -5.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8585
   Biowin2 (Non-Linear Model)     :   0.7555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3834
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3790
 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):  0.124 Pa (0.000927 mm Hg)
  Log Koa (Koawin est  ): 9.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E-005 
       Octanol/air (Koa) model:  0.000293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000876 
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.0229 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.0700 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1636
      Log Koc:  3.214 

 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 = 1.439 (BCF = 27.45)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5706  hours   (237.8 days)
    Half-Life from Model Lake : 6.237E+004  hours   (2599 days)

 Removal In Wastewater Treatment:
    Total removal:              24.51  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.101           2.59         1000       
   Water     16.8            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.92            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

Click to predict properties on the Chemicalize site


Advertisement