ChemSpider 2D Image | 2-(4-sec-Butylphenoxy)-N,N-dimethylethanamine | C14H23NO

2-(4-sec-Butylphenoxy)-N,N-dimethylethanamine

  • Molecular FormulaC14H23NO
  • Average mass221.339 Da
  • Monoisotopic mass221.177963 Da
  • ChemSpider ID116332

More details:

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

2-(4-sec-Butylphenoxy)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(4-sec-Butylphenoxy)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(4-sec-Butylphénoxy)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, N,N-dimethyl-2-(4-(1-methylpropyl)phenoxy)-
Ethanamine, N,N-dimethyl-2-[4-(1-methylpropyl)phenoxy]- [ACD/Index Name]
N,N-Dimethyl-2-(4-(1-methylpropyl)phenoxy)ethanamine
133693-62-6 [RN]
2-(4-(sec-Butyl)phenoxy)-N,N-dimethylethanamine
N,N-dimethyl-2-(4-sec-butylphenoxy)ethylamine
N,N-Dsbpe

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

Density: 0.9±0.1 g/cm3
Boiling Point: 301.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 89.0±28.3 °C
Index of Refraction: 1.498
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.92
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 8.00
ACD/KOC (pH 7.4): 65.04
Polar Surface Area: 12 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 236.8±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):  287.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00206  (Modified Grain method)
    Subcooled liquid VP: 0.00379 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):  230.3
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-007  atm-m3/mole
   Group Method:   6.89E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.605E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -4.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6235
   Biowin2 (Non-Linear Model)     :   0.6149
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3223  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2490  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.2189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7642
 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):  0.505 Pa (0.00379 mm Hg)
  Log Koa (Koawin est  ): 8.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94E-006 
       Octanol/air (Koa) model:  5.81E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000214 
       Mackay model           :  0.000475 
       Octanol/air (Koa) model:  0.00462 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6861 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4623
      Log Koc:  3.665 

 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 = 2.163 (BCF = 145.6)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      127.9  hours   (5.331 days)
    Half-Life from Model Lake :       1520  hours   (63.35 days)

 Removal In Wastewater Treatment:
    Total removal:              19.36  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.82  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0869          1.89         1000       
   Water     17.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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