ChemSpider 2D Image | 2-Amino-3-phenyl-1-(1-piperidinyl)-1-propanone | C14H20N2O

2-Amino-3-phenyl-1-(1-piperidinyl)-1-propanone

  • Molecular FormulaC14H20N2O
  • Average mass232.321 Da
  • Monoisotopic mass232.157562 Da
  • ChemSpider ID2289171

More details:

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

1-Propanone, 2-amino-3-phenyl-1-(1-piperidinyl)- [ACD/Index Name]
29618-19-7 [RN]
2-Amino-3-phenyl-1-(1-piperidinyl)-1-propanon [German] [ACD/IUPAC Name]
2-Amino-3-phenyl-1-(1-piperidinyl)-1-propanone [ACD/IUPAC Name]
2-Amino-3-phényl-1-(1-pipéridinyl)-1-propanone [French] [ACD/IUPAC Name]
2-amino-3-phenyl-1-(piperidin-1-yl)propan-1-one
Propan-1-one, 2-amino-3-phenyl-1-(piperidin-1-yl)-
(S)-2-amino-3-phenyl-1-(piperidin-1-yl)propan-1-one
1-(2-AMINO-3-PHENYL-1-OXOPROPYL)PIPERIDINE
102292-89-7 [RN]
More...

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

BRN 0013393 [DBID]
FC 187 [DBID]
MFCD08447105 [DBID]
ZERO/005072 [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: 410.8±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.3±26.8 °C
Index of Refraction: 1.565
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): -0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.96
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 6.05
ACD/KOC (pH 7.4): 92.60
Polar Surface Area: 46 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 210.0±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-006  (Modified Grain method)
    Subcooled liquid VP: 5.4E-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):  664.2
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23101 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.518E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1837
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6031  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2142
   Biowin6 (MITI Non-Linear Model):   0.1170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7012
 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):  0.0072 Pa (5.4E-005 mm Hg)
  Log Koa (Koawin est  ): 11.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.0419 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0148 
       Mackay model           :  0.0323 
       Octanol/air (Koa) model:  0.77 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.7909 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6877
      Log Koc:  3.837 

 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 = 0.786 (BCF = 6.114)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.315E+007  hours   (3.048E+006 days)
    Half-Life from Model Lake :  7.98E+008  hours   (3.325E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.09  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       0.000122        3.43         1000       
   Water     24.3            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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