ChemSpider 2D Image | Pitofenone | C22H25NO4

Pitofenone

  • Molecular FormulaC22H25NO4
  • Average mass367.438 Da
  • Monoisotopic mass367.178345 Da
  • ChemSpider ID108096

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

2-{4-[2-(1-Pipéridinyl)éthoxy]benzoyl}benzoate de méthyle [French] [ACD/IUPAC Name]
54063-52-4 [RN]
Benzoic acid, 2-[4-[2-(1-piperidinyl)ethoxy]benzoyl]-, methyl ester [ACD/Index Name]
M09N8K7YJY
Methyl 2-{4-[2-(1-piperidinyl)ethoxy]benzoyl}benzoate [ACD/IUPAC Name]
Methyl 2-{4-[2-(piperidin-1-yl)ethoxy]benzoyl}benzoate
Methyl o-(p-(2-piperidinoethoxy)benzoyl)benzoate
Methyl-2-{4-[2-(1-piperidinyl)ethoxy]benzoyl}benzoat [German] [ACD/IUPAC Name]
Pitofenona [Spanish] [INN]
Pitofenone [INN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3051 [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: 512.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.4±27.3 °C
    Index of Refraction: 1.563
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.67
    ACD/LogD (pH 5.5): 1.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.30
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 36.66
    ACD/KOC (pH 7.4): 217.18
    Polar Surface Area: 56 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 319.5±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  14.95
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.231 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.03E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.053E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -10.687  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6803
   Biowin2 (Non-Linear Model)     :   0.8089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1920  (months      )
   Biowin4 (Primary Survey Model) :   3.3135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4545
   Biowin6 (MITI Non-Linear Model):   0.2146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6719
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 14.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.2303 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.154E+004
      Log Koc:  4.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.633 (BCF = 42.99)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.03E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.231E+009  hours   (9.297E+007 days)
    Half-Life from Model Lake : 2.434E+010  hours   (1.014E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.92e-005       1.72         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.35            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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