ChemSpider 2D Image | (4-Benzyl-1-piperidinyl)(4-isopropylphenyl)methanone | C22H27NO

(4-Benzyl-1-piperidinyl)(4-isopropylphenyl)methanone

  • Molecular FormulaC22H27NO
  • Average mass321.456 Da
  • Monoisotopic mass321.209259 Da
  • ChemSpider ID1085497

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

(4-Benzyl-1-piperidinyl)(4-isopropylphenyl)methanon [German] [ACD/IUPAC Name]
(4-Benzyl-1-piperidinyl)(4-isopropylphenyl)methanone [ACD/IUPAC Name]
(4-Benzyl-1-pipéridinyl)(4-isopropylphényl)méthanone [French] [ACD/IUPAC Name]
(4-Benzylpiperidin-1-yl)(4-isopropylphenyl)methanone
Methanone, [4-(1-methylethyl)phenyl][4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
(4-Benzyl-piperidin-1-yl)-(4-isopropyl-phenyl)-methanone
(4-benzylpiperidin-1-yl)[4-(propan-2-yl)phenyl]methanone
4-(methylethyl)phenyl 4-benzylpiperidyl ketone
4-benzyl-1-(4-isopropylbenzoyl)piperidine
4-BENZYL-1-[4-(PROPAN-2-YL)BENZOYL]PIPERIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01117015 [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: 470.2±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 210.4±14.1 °C
Index of Refraction: 1.572
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3725.58
ACD/KOC (pH 5.5): 12527.22
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3725.58
ACD/KOC (pH 7.4): 12527.22
Polar Surface Area: 20 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 302.9±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-008  (Modified Grain method)
    Subcooled liquid VP: 8.94E-007 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):  0.1319
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.052901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.781E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -7.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.697
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0421
   Biowin2 (Non-Linear Model)     :   0.9835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3069  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4572  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0169
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1754
 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):  0.000119 Pa (8.94E-007 mm Hg)
  Log Koa (Koawin est  ): 12.697
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3419 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.288E+005
      Log Koc:  5.359 

 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 = 3.666 (BCF = 4639)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.564E+005  hours   (1.902E+004 days)
    Half-Life from Model Lake : 4.979E+006  hours   (2.075E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.0187          5.92         1000       
   Water     4.79            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  41.9            8.1e+003     0          
     Persistence Time: 2.79e+003 hr

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