ChemSpider 2D Image | 3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)phenol | C12H15NO

3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)phenol

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID129698

More details:

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

1-Methyl-4-(m-hydroxyphenyl)-1,2,3,6-tetrahydropyridine
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)phenol [ACD/IUPAC Name]
3-(1-Methyl-1,2,3,6-tetrahydro-4-pyridinyl)phenol [German] [ACD/IUPAC Name]
3-(1-Méthyl-1,2,3,6-tétrahydro-4-pyridinyl)phénol [French] [ACD/IUPAC Name]
3-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)phenol
Phenol, 3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)- [ACD/Index Name]
105223-62-9 [RN]
1-methyl-4-(3-hydroxyphenyl)-1,2,3,6-tetrahydropyridine
meta-Hydroxy-mptp
MFCD24719951

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

Density: 1.1±0.1 g/cm3
Boiling Point: 335.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 173.6±26.5 °C
Index of Refraction: 1.583
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 17.77
Polar Surface Area: 23 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 171.4±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000363 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):  1.497e+004
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.196E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.2703
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3264  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0529
 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):  0.0484 Pa (0.000363 mm Hg)
  Log Koa (Koawin est  ): 10.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-005 
       Octanol/air (Koa) model:  0.0115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00223 
       Mackay model           :  0.00493 
       Octanol/air (Koa) model:  0.479 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.1567 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6952
      Log Koc:  3.842 

 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 = 1.201 (BCF = 15.87)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.23E+006  hours   (2.179E+005 days)
    Half-Life from Model Lake : 5.706E+007  hours   (2.377E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.00117         0.248        1000       
   Water     17              900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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