ChemSpider 2D Image | 4-Propoxypiperidine | C8H17NO

4-Propoxypiperidine

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID9666843

More details:

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

4-Propoxypiperidin [German] [ACD/IUPAC Name]
4-Propoxypiperidine [ACD/IUPAC Name]
4-Propoxypipéridine [French] [ACD/IUPAC Name]
88536-11-2 [RN]
Piperidine, 4-propoxy- [ACD/Index Name]
[88536-11-2] [RN]
4-n-propoxypiperidine
4-Propoxy-piperidine
4-propyloxypiperidine

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

MFCD06248727 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50976
      36/37/38 Alfa Aesar H50976
      H315-H319-H335 Alfa Aesar H50976
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50976
      Warning Alfa Aesar H50976
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50976

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

Density: 0.9±0.1 g/cm3
Boiling Point: 194.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 74.0±14.8 °C
Index of Refraction: 1.453
Molar Refractivity: 42.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): -1.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 21 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.0±5.0 dyne/cm
Molar Volume: 156.9±5.0 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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.246  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.029e+004
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7015e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-007  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.690E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -4.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.2067
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8984  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5114
   Biowin6 (MITI Non-Linear Model):   0.4241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2879
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.3 Pa (0.227 mm Hg)
  Log Koa (Koawin est  ): 6.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-008 
       Octanol/air (Koa) model:  3.62E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.58E-006 
       Mackay model           :  7.93E-006 
       Octanol/air (Koa) model:  2.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.5419 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.75E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.1
      Log Koc:  1.733 

 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 = 0.325 (BCF = 2.115)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  3.29E+004  hours   (1371 days)
    Half-Life from Model Lake :  3.59E+005  hours   (1.496E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.174           2.22         1000       
   Water     36.8            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.081           3.24e+003    0          
     Persistence Time: 446 hr

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