ChemSpider 2D Image | 1-{4-[4-Chloro-2-(2-methyl-2-propanyl)phenoxy]butyl}piperidine | C19H30ClNO

1-{4-[4-Chloro-2-(2-methyl-2-propanyl)phenoxy]butyl}piperidine

  • Molecular FormulaC19H30ClNO
  • Average mass323.901 Da
  • Monoisotopic mass323.201599 Da
  • ChemSpider ID1921013

More details:

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

1-{4-[4-Chlor-2-(2-methyl-2-propanyl)phenoxy]butyl}piperidin [German] [ACD/IUPAC Name]
1-{4-[4-Chloro-2-(2-methyl-2-propanyl)phenoxy]butyl}piperidine [ACD/IUPAC Name]
1-{4-[4-Chloro-2-(2-méthyl-2-propanyl)phénoxy]butyl}pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[4-[4-chloro-2-(1,1-dimethylethyl)phenoxy]butyl]- [ACD/Index Name]
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]piperidine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 420.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 208.0±27.3 °C
Index of Refraction: 1.513
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.33
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 9.92
ACD/KOC (pH 5.5): 24.26
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 76.48
ACD/KOC (pH 7.4): 187.09
Polar Surface Area: 12 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 315.1±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) =  6.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.1827
       log Kow used: 6.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29057 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-007  atm-m3/mole
   Group Method:   1.86E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.67  (KowWin est)
  Log Kaw used:  -4.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1536
   Biowin2 (Non-Linear Model)     :   0.0049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7517  (months      )
   Biowin4 (Primary Survey Model) :   2.8508  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2549
   Biowin6 (MITI Non-Linear Model):   0.0550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8184
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 11.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.0385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.755 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.7670 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.487E+005
      Log Koc:  5.172 

 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 = 4.435 (BCF = 2.72e+004)
       log Kow used: 6.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      568.4  hours   (23.68 days)
    Half-Life from Model Lake :       6351  hours   (264.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.63  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.85  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       0.0219          2.09         1000       
   Water     1.78            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.43e+003 hr

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