ChemSpider 2D Image | 2-(Butylamino)-1-phenyl-1-propanone | C13H19NO

2-(Butylamino)-1-phenyl-1-propanone

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID375254

More details:

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

1-Propanone, 2-(butylamino)-1-phenyl- [ACD/Index Name]
2-(Butylamino)-1-phenyl-1-propanon [German] [ACD/IUPAC Name]
2-(Butylamino)-1-phenyl-1-propanone [ACD/IUPAC Name]
2-(Butylamino)-1-phényl-1-propanone [French] [ACD/IUPAC Name]

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

NSC159588 [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: 306.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.7±3.0 kJ/mol
Flash Point: 109.0±23.3 °C
Index of Refraction: 1.504
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 15.70
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 48.08
ACD/KOC (pH 7.4): 482.57
Polar Surface Area: 29 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 34.8±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00076  (Modified Grain method)
    Subcooled liquid VP: 0.00198 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):  610.5
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4969.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.363E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0470
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8466  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3919
   Biowin6 (MITI Non-Linear Model):   0.2643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2022
 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):  0.264 Pa (0.00198 mm Hg)
  Log Koa (Koawin est  ): 8.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  9.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00041 
       Mackay model           :  0.000908 
       Octanol/air (Koa) model:  0.00728 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2525 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000659 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  963.9
      Log Koc:  2.984 

 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 = 1.017 (BCF = 10.4)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6125  hours   (255.2 days)
    Half-Life from Model Lake : 6.694E+004  hours   (2789 days)

 Removal In Wastewater Treatment:
    Total removal:               9.55  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       0.248           2.78         1000       
   Water     24              360          1000       
   Soil      75              720          1000       
   Sediment  0.742           3.24e+003    0          
     Persistence Time: 483 hr

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