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ChemSpider 2D Image | [3-(2-Phenoxyethoxy)phenyl](1-piperidinyl)methanone | C20H23NO3

[3-(2-Phenoxyethoxy)phenyl](1-piperidinyl)methanone

  • Molecular FormulaC20H23NO3
  • Average mass325.401 Da
  • Monoisotopic mass325.167786 Da
  • ChemSpider ID4136376

More details:

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

[3-(2-Phenoxyethoxy)phenyl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[3-(2-Phenoxyethoxy)phenyl](1-piperidinyl)methanone [ACD/IUPAC Name]
[3-(2-Phénoxyéthoxy)phényl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [3-(2-phenoxyethoxy)phenyl]-1-piperidinyl- [ACD/Index Name]
[3-(2-phenoxyethoxy)phenyl](piperidin-1-yl)methanone
[3-(2-phenoxyethoxy)phenyl]-piperidin-1-ylmethanone
[3-(2-Phenoxy-ethoxy)-phenyl]-piperidin-1-yl-methanone
1-[3-(2-phenoxyethoxy)benzoyl]piperidine
3-(2-phenoxyethoxy)phenyl piperidyl ketone
881587-10-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43385859 [DBID]
ZINC06742808 [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: 512.1±35.0 °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: 263.5±25.9 °C
    Index of Refraction: 1.576
    Molar Refractivity: 93.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 563.46
    ACD/KOC (pH 5.5): 3240.93
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 563.46
    ACD/KOC (pH 7.4): 3240.93
    Polar Surface Area: 39 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 46.2±3.0 dyne/cm
    Molar Volume: 283.4±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-008  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  4.041
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90455 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.74E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.356E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.816  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1947
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3316  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7428  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5326
   Biowin6 (MITI Non-Linear Model):   0.4466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5645
 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):  6.27E-005 Pa (4.7E-007 mm Hg)
  Log Koa (Koawin est  ): 13.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0479 
       Octanol/air (Koa) model:  12.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2431 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.752 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.713 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.504E+004
      Log Koc:  4.177 

 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 = 2.305 (BCF = 201.9)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.824E+008  hours   (1.177E+007 days)
    Half-Life from Model Lake : 3.081E+009  hours   (1.284E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       8.86e-005       3.5          1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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