ChemSpider 2D Image | 2-[Methyl(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethyl)amino]ethanol | C17H29NO3

2-[Methyl(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethyl)amino]ethanol

  • Molecular FormulaC17H29NO3
  • Average mass295.417 Da
  • Monoisotopic mass295.214752 Da
  • ChemSpider ID2503447

More details:






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

2-[Methyl(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethyl)amino]ethanol [ACD/IUPAC Name]
2-[Methyl(2-{2-[4-(2-methyl-2-propanyl)phenoxy]ethoxy}ethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[Méthyl(2-{2-[4-(2-méthyl-2-propanyl)phénoxy]éthoxy}éthyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[2-[2-[4-(1,1-dimethylethyl)phenoxy]ethoxy]ethyl]methylamino]- [ACD/Index Name]
2-[{2-[2-(4-tert-butylphenoxy)ethoxy]ethyl}(methyl)amino]ethanol
2-[2-[2-(4-TERT-BUTYLPHENOXY)ETHOXY]ETHYL-METHYLAMINO]ETHANOL

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

BIM-0005087.P001 [DBID]
CBMicro_005028 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 408.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.7±3.0 kJ/mol
Flash Point: 201.1±27.3 °C
Index of Refraction: 1.505
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.44
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 10.85
ACD/KOC (pH 7.4): 124.44
Polar Surface Area: 42 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 36.4±3.0 dyne/cm
Molar Volume: 290.3±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-008  (Modified Grain method)
    Subcooled liquid VP: 6.48E-007 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):  1113
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4277.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-013  atm-m3/mole
   Group Method:   1.38E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.771E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -10.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1610
   Biowin2 (Non-Linear Model)     :   0.0055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1726  (months      )
   Biowin4 (Primary Survey Model) :   3.1769  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5049
   Biowin6 (MITI Non-Linear Model):   0.2519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0635
 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):  8.64E-005 Pa (6.48E-007 mm Hg)
  Log Koa (Koawin est  ): 13.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0347 
       Octanol/air (Koa) model:  3.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.556 
       Mackay model           :  0.735 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.8343 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  127.2
      Log Koc:  2.105 

 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 = 0.523 (BCF = 3.334)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.292E+009  hours   (3.038E+008 days)
    Half-Life from Model Lake : 7.955E+010  hours   (3.315E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2e-006          1.61         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement