ChemSpider 2D Image | 1-[3-(2,6-Diisopropylphenoxy)propyl]piperidine | C20H33NO

1-[3-(2,6-Diisopropylphenoxy)propyl]piperidine

  • Molecular FormulaC20H33NO
  • Average mass303.482 Da
  • Monoisotopic mass303.256226 Da
  • ChemSpider ID1682465

More details:

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

1-[3-(2,6-Diisopropylphenoxy)propyl]piperidin [German] [ACD/IUPAC Name]
1-[3-(2,6-Diisopropylphenoxy)propyl]piperidine [ACD/IUPAC Name]
1-[3-(2,6-Diisopropylphénoxy)propyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[3-[2,6-bis(1-methylethyl)phenoxy]propyl]- [ACD/Index Name]
1-[3-[2,6-DI(PROPAN-2-YL)PHENOXY]PROPYL]PIPERIDINE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 409.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.2±3.0 kJ/mol
Flash Point: 120.4±31.0 °C
Index of Refraction: 1.507
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.06
ACD/KOC (pH 5.5): 22.64
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 61.22
ACD/KOC (pH 7.4): 153.10
Polar Surface Area: 12 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 320.1±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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  0.3131
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-006  atm-m3/mole
   Group Method:   3.70E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.045E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -4.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6391
   Biowin2 (Non-Linear Model)     :   0.4697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0659  (months      )
   Biowin4 (Primary Survey Model) :   3.0619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1733
   Biowin6 (MITI Non-Linear Model):   0.0896
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3502
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 10.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  0.0191 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.604 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.0091 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.737E+005
      Log Koc:  5.240 

 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 = 4.332 (BCF = 2.148e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      277.4  hours   (11.56 days)
    Half-Life from Model Lake :       3173  hours   (132.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.0186          1.72         1000       
   Water     1.91            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66              1.3e+004     0          
     Persistence Time: 4.33e+003 hr

Click to predict properties on the Chemicalize site


Advertisement