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ChemSpider 2D Image | [4-(2-Methyl-2-propanyl)-1-piperidinyl](phenyl)methanone | C16H23NO

[4-(2-Methyl-2-propanyl)-1-piperidinyl](phenyl)methanone

  • Molecular FormulaC16H23NO
  • Average mass245.360 Da
  • Monoisotopic mass245.177963 Da
  • ChemSpider ID317407

More details:

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

[4-(2-Methyl-2-propanyl)-1-piperidinyl](phenyl)methanon [German] [ACD/IUPAC Name]
[4-(2-Methyl-2-propanyl)-1-piperidinyl](phenyl)methanone [ACD/IUPAC Name]
[4-(2-Méthyl-2-propanyl)-1-pipéridinyl](phényl)méthanone [French] [ACD/IUPAC Name]
Methanone, [4-(1,1-dimethylethyl)-1-piperidinyl]phenyl- [ACD/Index Name]
(4-tert-butylpiperidin-1-yl)-phenylmethanone
1-benzoyl-4-tert-butylpiperidine
787-50-8 [RN]
AC1L7AQG
AC1Q5F9H
AGN-PC-0JQDAV
More...

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

AE-562/12222829 [DBID]
NCI60_005078 [DBID]
NSC617034 [DBID]
ZINC00346025 [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: 358.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 154.7±10.5 °C
    Index of Refraction: 1.531
    Molar Refractivity: 74.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 391.78
    ACD/KOC (pH 5.5): 2498.64
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 391.78
    ACD/KOC (pH 7.4): 2498.64
    Polar Surface Area: 20 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 240.8±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):  350.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000127 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):  12.45
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.719 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.668E-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:  -5.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7850
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.1422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0043
 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):  0.0169 Pa (0.000127 mm Hg)
  Log Koa (Koawin est  ): 9.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000177 
       Octanol/air (Koa) model:  0.0013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00636 
       Mackay model           :  0.014 
       Octanol/air (Koa) model:  0.0942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1358 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0102 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4844
      Log Koc:  3.685 

 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 = 2.279 (BCF = 190.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.682E+004  hours   (1117 days)
    Half-Life from Model Lake : 2.927E+005  hours   (1.22E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.22  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       0.135           7.75         1000       
   Water     13.9            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  2.41            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

    Click to predict properties on the Chemicalize site


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