ChemSpider 2D Image | 4-(3,4-Dichlorophenoxy)piperidine | C11H13Cl2NO

4-(3,4-Dichlorophenoxy)piperidine

  • Molecular FormulaC11H13Cl2NO
  • Average mass246.133 Da
  • Monoisotopic mass245.037415 Da
  • ChemSpider ID2962420

More details:

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

4-(3,4-Dichlorophenoxy)piperidine [ACD/IUPAC Name]
4-(3,4-Dichlorophénoxy)pipéridine [French] [ACD/IUPAC Name]
4-(3,4-Dichlorphenoxy)piperidin [German] [ACD/IUPAC Name]
Piperidine, 4-(3,4-dichlorophenoxy)- [ACD/Index Name]
[245057-73-2] [RN]
245057-73-2 [RN]
4-(3,4-Dichloro-phenoxy)-piperidine
4-(3,4-Dichlorophenoxy)piperidine hydrochloride
817186-93-9 [RN]
MFCD04113542 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD03840126 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 346.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 163.2±27.9 °C
    Index of Refraction: 1.551
    Molar Refractivity: 62.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 0.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.49
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 12.23
    Polar Surface Area: 21 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 41.1±3.0 dyne/cm
    Molar Volume: 195.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000423 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):  195.1
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  330.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-008  atm-m3/mole
   Group Method:   7.05E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -5.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5513
   Biowin2 (Non-Linear Model)     :   0.2388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2084  (months      )
   Biowin4 (Primary Survey Model) :   3.2823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.0572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3400
 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):  0.0564 Pa (0.000423 mm Hg)
  Log Koa (Koawin est  ): 9.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-005 
       Octanol/air (Koa) model:  0.000658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.05 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.5145 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3882
      Log Koc:  3.589 

 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 = 2.107 (BCF = 127.9)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.303E+004  hours   (542.9 days)
    Half-Life from Model Lake : 1.423E+005  hours   (5929 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0561          2.34         1000       
   Water     13.3            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 1.74e+003 hr

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