ChemSpider 2D Image | 4-(2-Aminopropoxy)-3,5-dimethylphenol | C11H17NO2

4-(2-Aminopropoxy)-3,5-dimethylphenol

  • Molecular FormulaC11H17NO2
  • Average mass195.258 Da
  • Monoisotopic mass195.125931 Da
  • ChemSpider ID84217

More details:

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

4-(2-Aminopropoxy)-3,5-dimethylphenol [ACD/IUPAC Name]
4-(2-Aminopropoxy)-3,5-dimethylphenol [German] [ACD/IUPAC Name]
4-(2-Aminopropoxy)-3,5-diméthylphénol [French] [ACD/IUPAC Name]
Phenol, 4-(2-aminopropoxy)-3,5-dimethyl- [ACD/Index Name]
150284-86-9 [RN]
150284-88-1 [RN]
4-Hydroxymexiletine
53566-99-7 [RN]
5447-87-0 [RN]
MFCD18970654
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.1±0.1 g/cm3
Boiling Point: 340.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.7±3.0 kJ/mol
Flash Point: 159.8±27.9 °C
Index of Refraction: 1.543
Molar Refractivity: 57.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.90
Polar Surface Area: 55 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 181.5±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  2.738e+004
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31646 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 :   7.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.668E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -9.524  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1655
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5225
   Biowin6 (MITI Non-Linear Model):   0.4059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1183
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 11.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.2058 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.721 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2060
      Log Koc:  3.314 

 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 = 0.937 (BCF = 8.65)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  7.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+008  hours   (4.657E+006 days)
    Half-Life from Model Lake : 1.219E+009  hours   (5.08E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       6.73e-005       0.891        1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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