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ChemSpider 2D Image | 2-Methoxy-4-(1-piperidinylmethyl)phenol | C13H19NO2

2-Methoxy-4-(1-piperidinylmethyl)phenol

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID684272

More details:

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

2-Methoxy-4-(1-piperidinylmethyl)phenol [ACD/IUPAC Name]
2-Methoxy-4-(1-piperidinylmethyl)phenol [German] [ACD/IUPAC Name]
2-Méthoxy-4-(1-pipéridinylméthyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-methoxy-4-(1-piperidinylmethyl)- [ACD/Index Name]
109162-32-5 [RN]
2-methoxy-4-(piperidin-1-ylmethyl)phenol
2-methoxy-4-[(piperidin-1-yl)methyl]phenol
MFCD01826032

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

Density: 1.1±0.1 g/cm3
Boiling Point: 337.3±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.3±3.0 kJ/mol
Flash Point: 157.8±23.7 °C
Index of Refraction: 1.563
Molar Refractivity: 64.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 18.13
Polar Surface Area: 33 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 198.3±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-006  (Modified Grain method)
    Subcooled liquid VP: 7.85E-005 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):  2779
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18809 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 :   1.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.6900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2964
   Biowin6 (MITI Non-Linear Model):   0.1894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9533
 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):  0.0105 Pa (7.85E-005 mm Hg)
  Log Koa (Koawin est  ): 11.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000287 
       Octanol/air (Koa) model:  0.0906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0102 
       Mackay model           :  0.0224 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0488 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5635
      Log Koc:  3.751 

 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 = 1.188 (BCF = 15.42)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.658E+007  hours   (1.941E+006 days)
    Half-Life from Model Lake : 5.081E+008  hours   (2.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.000158        1.86         1000       
   Water     16.6            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.63e+003 hr

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