ChemSpider 2D Image | 2-[(Dimethylamino)methyl]-4-(2-methylbutyl)phenol | C14H23NO

2-[(Dimethylamino)methyl]-4-(2-methylbutyl)phenol

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID21268013

More details:

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

1033463-17-0 [RN]
2-[(Dimethylamino)methyl]-4-(2-methylbutyl)phenol [ACD/IUPAC Name]
2-[(Dimethylamino)methyl]-4-(2-methylbutyl)phenol [German] [ACD/IUPAC Name]
2-[(Diméthylamino)méthyl]-4-(2-méthylbutyl)phénol [French] [ACD/IUPAC Name]
Phenol, 2-[(dimethylamino)methyl]-4-(2-methylbutyl)- [ACD/Index Name]
2-((dimethylamino)methyl)-4-(2-methylbutyl)phenol
2-[(dimethylamino)methyl]-4-(2-methylbutyl)benzenol
2-[(Dimethylamino)methyl]-4-(2-methylbutyl)-benzenol
dimethylaminomethylmethylbutylbenzenol
MFCD11100202 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 305.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 117.8±22.4 °C
    Index of Refraction: 1.523
    Molar Refractivity: 69.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.64
    ACD/LogD (pH 5.5): 0.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.04
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 8.85
    ACD/KOC (pH 7.4): 72.09
    Polar Surface Area: 23 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 227.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.46E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  899.7
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1459.8 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 :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.2949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4368  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0533
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0316
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 11.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.0286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.696 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3905 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.785E+004
      Log Koc:  4.252 

 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 = 2.152 (BCF = 142)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.296E+005  hours   (3.457E+004 days)
    Half-Life from Model Lake :  9.05E+006  hours   (3.771E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00708         1.94         1000       
   Water     11.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.75e+003 hr

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