ChemSpider 2D Image | 2-(4-Piperidinyl)-2-propanol | C8H17NO

2-(4-Piperidinyl)-2-propanol

  • Molecular FormulaC8H17NO
  • Average mass143.227 Da
  • Monoisotopic mass143.131012 Da
  • ChemSpider ID4371669

More details:






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

2-(4-Piperidinyl)-2-propanol [ACD/IUPAC Name]
2-(4-Piperidinyl)-2-propanol [German] [ACD/IUPAC Name]
2-(4-Pipéridinyl)-2-propanol [French] [ACD/IUPAC Name]
2-(piperidin-4-yl)propan-2-ol
4-Piperidinemethanol, α,α-dimethyl- [ACD/Index Name]
[22990-34-7]
1-Ethoxy-2-methylbenzene [ACD/IUPAC Name]
2-​(piperidin-​4-​yl)​propan-​2-​ol
2-(4-Piperidyl)-2-propanol
2-(4-Piperidyl)isopropyl alcohol
More...

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

MFCD06797159 [DBID]
A4135/0176331 [DBID]
CCRIS 4693 [DBID]
ZERO/004810 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 219.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.0±6.0 kJ/mol
Flash Point: 75.8±10.5 °C
Index of Refraction: 1.466
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 149.7±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0108  (Modified Grain method)
    Subcooled liquid VP: 0.0146 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):  1.13e+005
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-009  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.801E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -7.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6493
   Biowin2 (Non-Linear Model)     :   0.5894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4791
   Biowin6 (MITI Non-Linear Model):   0.3454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0794
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 8.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  4.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.00333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5209 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.16
      Log Koc:  1.304 

 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 = 0.079 (BCF = 1.201)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.959E+006  hours   (1.649E+005 days)
    Half-Life from Model Lake : 4.319E+007  hours   (1.799E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00226         2.58         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0859          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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