ChemSpider 2D Image | CHEMBRDG-BB 5337566 | C14H21NO

CHEMBRDG-BB 5337566

  • Molecular FormulaC14H21NO
  • Average mass219.323 Da
  • Monoisotopic mass219.162308 Da
  • ChemSpider ID586869

More details:






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

2,6-Dimethyl-4-(1-piperidinylmethyl)phenol [ACD/IUPAC Name]
2,6-Dimethyl-4-(1-piperidinylmethyl)phenol [German] [ACD/IUPAC Name]
2,6-Diméthyl-4-(1-pipéridinylméthyl)phénol [French] [ACD/IUPAC Name]
2,6-Dimethyl-4-piperidin-1-ylmethyl-phenol
42900-97-0 [RN]
CHEMBRDG-BB 5337566
Phenol, 2,6-dimethyl-4-(1-piperidinylmethyl)- [ACD/Index Name]
2,6-dimethyl-4-(piperidin-1-ylmethyl)phenol
2,6-dimethyl-4-(piperidylmethyl)phenol
Benzoic acid, 4-(aminomethyl)- (9CI)
More...

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

A2626/0111727 [DBID]
BAS 01814070 [DBID]
ChemDiv1_023602 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 328.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 145.9±25.2 °C
Index of Refraction: 1.565
Molar Refractivity: 67.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.13
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 28.50
Polar Surface Area: 23 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 206.8±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.89E-006  (Modified Grain method)
    Subcooled liquid VP: 8.08E-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):  891.3
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3524.9 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 :   3.85E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.202E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -7.803  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.4339
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1813
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6999
 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):  0.0108 Pa (8.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00996 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4375 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.12E+004
      Log Koc:  4.326 

 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 = 2.166 (BCF = 146.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.85E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.252E+006  hours   (9.384E+004 days)
    Half-Life from Model Lake : 2.457E+007  hours   (1.024E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       0.00277         2.08         1000       
   Water     11.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.4             8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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