ChemSpider 2D Image | 3-(1-Piperidinyl)phenol | C11H15NO

3-(1-Piperidinyl)phenol

  • Molecular FormulaC11H15NO
  • Average mass177.243 Da
  • Monoisotopic mass177.115356 Da
  • ChemSpider ID200150

More details:






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

3-(1-Piperidinyl)phenol [ACD/IUPAC Name]
3-(1-Piperidinyl)phenol [German] [ACD/IUPAC Name]
3-(1-Pipéridinyl)phénol [French] [ACD/IUPAC Name]
3-(piperidin-1-yl)phenol
Phenol, 3-(1-piperidinyl)- [ACD/Index Name]
[27292-50-8]
27292-50-8 [RN]
'27292-50-8
3-hydroxyphenyl piperidine
3-piperidin-1-ylphenol
More...

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

CCRIS 4693 [DBID]
MFCD00053001 [DBID]
NSC23894 [DBID]
ZINC02510274 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White powder Novochemy [NC-24391]
    • Safety:

      20/21/36/37/39 Novochemy [NC-24391]
      36/37/38 Novochemy [NC-24391]
      GHS07; GHS09 Novochemy [NC-24391]
      H332; H403 Novochemy [NC-24391]
      P332+P313; P305+P351+P338 Novochemy [NC-24391]
      R52/53 Novochemy [NC-24391]
      Warning Novochemy [NC-24391]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 338.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.5±3.0 kJ/mol
Flash Point: 183.6±21.8 °C
Index of Refraction: 1.575
Molar Refractivity: 53.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 35.13
ACD/KOC (pH 5.5): 392.68
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.87
ACD/KOC (pH 7.4): 602.14
Polar Surface Area: 23 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000234  (Modified Grain method)
    Subcooled liquid VP: 0.00087 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):  280.6
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1503.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -6.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5737
   Biowin2 (Non-Linear Model)     :   0.3052
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.2177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1398
 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):  0.116 Pa (0.00087 mm Hg)
  Log Koa (Koawin est  ): 9.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  0.000327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000933 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.0255 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.7472 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  954.8
      Log Koc:  2.980 

 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 = 1.379 (BCF = 23.95)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.482E+004  hours   (3534 days)
    Half-Life from Model Lake : 9.254E+005  hours   (3.856E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0313          1.14         1000       
   Water     18.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.221           8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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