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ChemSpider 2D Image | 4-(4-Phenoxyphenyl)piperidine | C17H19NO

4-(4-Phenoxyphenyl)piperidine

  • Molecular FormulaC17H19NO
  • Average mass253.339 Da
  • Monoisotopic mass253.146667 Da
  • ChemSpider ID9251133

More details:






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

181207-55-6 [RN]
4-(4-Phenoxyphenyl)piperidin [German] [ACD/IUPAC Name]
4-(4-Phenoxyphenyl)piperidine [ACD/IUPAC Name]
4-(4-PHENOXY-PHENYL)-PIPERIDINE
4-(4-Phénoxyphényl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(4-phenoxyphenyl)- [ACD/Index Name]
(4S)-2,2-Dimethyl-1,3-Dioxolane-4-Acetaldehyde
[181207-55-6] [RN]
4-(4-Phenoxyphenyl)-piperidine
4-(4-phenoxyphenyl)piperidine hcl
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 378.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.6±3.0 kJ/mol
    Flash Point: 158.1±17.3 °C
    Index of Refraction: 1.565
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.52
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 1.99
    ACD/KOC (pH 7.4): 10.23
    Polar Surface Area: 21 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 237.3±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) =  4.88
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  376.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  131.55  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.67E-006  (Modified Grain method)
        Subcooled liquid VP: 3.13E-005 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):  15.73
           log Kow used: 4.88 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40.945 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.03E-008  atm-m3/mole
       Group Method:   4.55E-009  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  5.658E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.88  (KowWin est)
      Log Kaw used:  -5.907  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.787
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0954
       Biowin2 (Non-Linear Model)     :   0.9942
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5528  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5390  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3301
       Biowin6 (MITI Non-Linear Model):   0.1884
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0107
     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):  0.00417 Pa (3.13E-005 mm Hg)
      Log Koa (Koawin est  ): 10.787
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000719 
           Octanol/air (Koa) model:  0.015 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0253 
           Mackay model           :  0.0544 
           Octanol/air (Koa) model:  0.546 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 100.9706 E-12 cm3/molecule-sec
          Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.271 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0398 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.476E+004
          Log Koc:  4.738 
    
     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 = 3.057 (BCF = 1140)
           log Kow used: 4.88 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.55E-009 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 2.048E+005  hours   (8534 days)
        Half-Life from Model Lake : 2.235E+006  hours   (9.31E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              73.54  percent
        Total biodegradation:        0.65  percent
        Total sludge adsorption:    72.89  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       0.022           2.54         1000       
       Water     9.71            900          1000       
       Soil      73.2            1.8e+003     1000       
       Sediment  17.1            8.1e+003     0          
         Persistence Time: 1.87e+003 hr
    
    
    
    
                        

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