ChemSpider 2D Image | 1-(1-Piperidinyl)-3-(4-propoxyphenyl)-3-hexanol | C20H33NO2

1-(1-Piperidinyl)-3-(4-propoxyphenyl)-3-hexanol

  • Molecular FormulaC20H33NO2
  • Average mass319.482 Da
  • Monoisotopic mass319.251129 Da
  • ChemSpider ID2378787

More details:

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

1-(1-Piperidinyl)-3-(4-propoxyphenyl)-3-hexanol [German] [ACD/IUPAC Name]
1-(1-Piperidinyl)-3-(4-propoxyphenyl)-3-hexanol [ACD/IUPAC Name]
1-(1-Pipéridinyl)-3-(4-propoxyphényl)-3-hexanol [French] [ACD/IUPAC Name]
1-Piperidin-1-yl-3-(4-propoxy-phenyl)-hexan-3-ol
1-Piperidinepropanol, α-(4-propoxyphenyl)-α-propyl- [ACD/Index Name]
1-(PIPERIDIN-1-YL)-3-(4-PROPOXYPHENYL)HEXAN-3-OL

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

BAS 01077761 [DBID]
MLS000527254 [DBID]
SMR000117728 [DBID]
UNM000000917501 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 453.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 228.3±28.7 °C
Index of Refraction: 1.517
Molar Refractivity: 96.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.98
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 48.81
Polar Surface Area: 33 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 317.2±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 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):  4.676
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.230E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -8.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0382
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9681  (months      )
   Biowin4 (Primary Survey Model) :   3.0225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3685
   Biowin6 (MITI Non-Linear Model):   0.1770
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3800
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  14.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.7201 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.074E+004
      Log Koc:  4.031 

 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 = 3.189 (BCF = 1543)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.189E+007  hours   (9.122E+005 days)
    Half-Life from Model Lake : 2.388E+008  hours   (9.952E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.00153         1.73         1000       
   Water     6.07            1.44e+003    1000       
   Soil      73.3            2.88e+003    1000       
   Sediment  20.7            1.3e+004     0          
     Persistence Time: 3.48e+003 hr

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