ChemSpider 2D Image | 4'-PIPERIDINOACETOPHENONE | C13H17NO

4'-PIPERIDINOACETOPHENONE

  • Molecular FormulaC13H17NO
  • Average mass203.280 Da
  • Monoisotopic mass203.131012 Da
  • ChemSpider ID74509

More details:






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

1-(4-(Piperidin-1-yl)phenyl)ethan-1-one
1-(4-piperidin-1-ylphenyl)ethanone
1-[4-(1-Piperidinyl)]phenyl]ethanone
1-[4-(1-Piperidinyl)phenyl]ethanon [German] [ACD/IUPAC Name]
1-[4-(1-Piperidinyl)phenyl]ethanone [ACD/IUPAC Name]
1-[4-(1-Pipéridinyl)phényl]éthanone [French] [ACD/IUPAC Name]
1-[4-(Piperidin-1-yl)phenyl]ethanone
10342-85-5 [RN]
233-746-2 [EINECS]
4'-PIPERIDINOACETOPHENONE
More...

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

MFCD00006481 [DBID]
119725_ALDRICH [DBID]
CCRIS 4693 [DBID]
e2 [DBID]
NSC102839 [DBID]
ZINC00119311 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 357.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 140.2±12.5 °C
Index of Refraction: 1.545
Molar Refractivity: 61.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 109.66
ACD/KOC (pH 5.5): 1000.85
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 111.00
ACD/KOC (pH 7.4): 1013.06
Polar Surface Area: 20 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 193.2±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) =  3.21
    Log Kow (Exper. database match) =  3.13
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00029  (Modified Grain method)
    Subcooled liquid VP: 0.00122 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):  89.36
       log Kow used: 3.13 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2715.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (exp database)
  Log Kaw used:  -5.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.312
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.0722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2722
   Biowin6 (MITI Non-Linear Model):   0.1589
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6920
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 8.312
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  5.04E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.00401 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3072 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.806 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.6
      Log Koc:  2.216 

 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 = 0.870 (BCF = 7.415)
       log Kow used: 3.13 (expkow database)

 Volatilization from Water:
    Henry LC:  1.61E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5186  hours   (216.1 days)
    Half-Life from Model Lake :  5.67E+004  hours   (2362 days)

 Removal In Wastewater Treatment:
    Total removal:               6.97  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.07            1.61         1000       
   Water     18.8            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.574           8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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