ChemSpider 2D Image | 4-Methyl-1-[4-(4-methylphenoxy)butyl]piperidine | C17H27NO

4-Methyl-1-[4-(4-methylphenoxy)butyl]piperidine

  • Molecular FormulaC17H27NO
  • Average mass261.402 Da
  • Monoisotopic mass261.209259 Da
  • ChemSpider ID1697218

More details:






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

4-Methyl-1-[4-(4-methylphenoxy)butyl]piperidin [German] [ACD/IUPAC Name]
4-Methyl-1-[4-(4-methylphenoxy)butyl]piperidine [ACD/IUPAC Name]
4-Méthyl-1-[4-(4-méthylphénoxy)butyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-methyl-1-[4-(4-methylphenoxy)butyl]- [ACD/Index Name]

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

BIM-0047483.P001 [DBID]
CBMicro_047540 [DBID]
MixCom6_002484 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 373.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 110.2±25.5 °C
Index of Refraction: 1.506
Molar Refractivity: 81.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 6.69
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 11.39
ACD/KOC (pH 7.4): 46.26
Polar Surface Area: 12 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 272.8±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000174 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):  9.565
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-007  atm-m3/mole
   Group Method:   1.81E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -4.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6044
   Biowin2 (Non-Linear Model)     :   0.4748
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2337  (months      )
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4086
   Biowin6 (MITI Non-Linear Model):   0.2322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2305
 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):  0.0232 Pa (0.000174 mm Hg)
  Log Koa (Koawin est  ): 9.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  0.00129 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00465 
       Mackay model           :  0.0102 
       Octanol/air (Koa) model:  0.0936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9191 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00744 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.306E+004
      Log Koc:  4.519 

 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 = 3.211 (BCF = 1625)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      524.6  hours   (21.86 days)
    Half-Life from Model Lake :       5859  hours   (244.1 days)

 Removal In Wastewater Treatment:
    Total removal:              80.09  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.38  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0373          1.8          1000       
   Water     8.36            1.44e+003    1000       
   Soil      61.3            2.88e+003    1000       
   Sediment  30.3            1.3e+004     0          
     Persistence Time: 2.27e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement