ChemSpider 2D Image | 4-(2-(3,4-Dichlorophenoxy)ethyl)-1-pentylpiperidine | C18H27Cl2NO

4-(2-(3,4-Dichlorophenoxy)ethyl)-1-pentylpiperidine

  • Molecular FormulaC18H27Cl2NO
  • Average mass344.319 Da
  • Monoisotopic mass343.146973 Da
  • ChemSpider ID112481

More details:

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

4-(2-(3,4-Dichlorophenoxy)ethyl)-1-pentylpiperidine
4-[2-(3,4-Dichlorophenoxy)ethyl]-1-pentylpiperidine [ACD/IUPAC Name]
4-[2-(3,4-Dichlorophénoxy)éthyl]-1-pentylpipéridine [French] [ACD/IUPAC Name]
4-[2-(3,4-Dichlorphenoxy)ethyl]-1-pentylpiperidin [German] [ACD/IUPAC Name]
Piperidine, 4-[2-(3,4-dichlorophenoxy)ethyl]-1-pentyl- [ACD/Index Name]
141429-64-3 [RN]
141430-36-6 [RN]
Piperidine,4-[2-(3,4-dichlorophenoxy)ethyl]-1-pentyl-
SB 201823-A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 424.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 210.2±23.2 °C
Index of Refraction: 1.517
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 59.87
ACD/KOC (pH 5.5): 87.80
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 450.85
ACD/KOC (pH 7.4): 661.14
Polar Surface Area: 12 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 314.5±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.03E-007  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  0.1058
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-007  atm-m3/mole
   Group Method:   2.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.010E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -4.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2539
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0105  (months      )
   Biowin4 (Primary Survey Model) :   3.0785  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2234
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8336
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 11.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.0773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0758 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.948E+005
      Log Koc:  5.290 

 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 = 4.538 (BCF = 3.454e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      445.3  hours   (18.56 days)
    Half-Life from Model Lake :       5014  hours   (208.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.0213          2.07         1000       
   Water     1.68            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.2            1.3e+004     0          
     Persistence Time: 4.49e+003 hr

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