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Search term: MF = 'C_{17}H_{19}NO'
ChemSpider 2D Image | 3-[Benzyl(methyl)amino]-1-phenyl-1-propanone | C17H19NO

3-[Benzyl(methyl)amino]-1-phenyl-1-propanone

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID71741

More details:

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

1-Propanone, 3-[methyl(phenylmethyl)amino]-1-phenyl- [ACD/Index Name]
21970-65-0 [RN]
3-[Benzyl(methyl)amino]-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
3-[Benzyl(methyl)amino]-1-phenyl-1-propanone [ACD/IUPAC Name]
3-[Benzyl(méthyl)amino]-1-phényl-1-propanone [French] [ACD/IUPAC Name]
3-[Benzyl(methyl)amino]-1-phenylpropan-1-one
3-[Methyl(phenylmethyl)amino]-1-phenyl-1-propanone
1-PROPANONE 3-[METHYL(PHENYLMETHYL)AMINO]-1-PHENYL-
3-(Benzyl(methyl)amino)-1-phenylpropan-1-one
3-(benzyl-methyl-amino)-1-phenylpropan-1-one
More...

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

NSC12500 [DBID]
USAF EL-85 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 374.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 134.1±12.5 °C
    Index of Refraction: 1.571
    Molar Refractivity: 78.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 1.11
    ACD/KOC (pH 5.5): 8.42
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 55.86
    ACD/KOC (pH 7.4): 422.41
    Polar Surface Area: 20 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 238.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.93E-006  (Modified Grain method)
    Subcooled liquid VP: 6.61E-005 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):  542.3
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.489E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -7.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6847
   Biowin2 (Non-Linear Model)     :   0.5826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4060  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1171
   Biowin6 (MITI Non-Linear Model):   0.0552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1835
 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):  0.00881 Pa (6.61E-005 mm Hg)
  Log Koa (Koawin est  ): 10.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  0.0139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0265 
       Octanol/air (Koa) model:  0.526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3113 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0193 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8388
      Log Koc:  3.924 

 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 = 0.831 (BCF = 6.769)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+006  hours   (7.453E+004 days)
    Half-Life from Model Lake : 1.951E+007  hours   (8.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00386         2.19         1000       
   Water     12.8            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

    Click to predict properties on the Chemicalize site


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