ChemSpider 2D Image | N-[2-(2-sec-Butylphenoxy)ethyl]-2-propanamine | C15H25NO

N-[2-(2-sec-Butylphenoxy)ethyl]-2-propanamine

  • Molecular FormulaC15H25NO
  • Average mass235.365 Da
  • Monoisotopic mass235.193619 Da
  • ChemSpider ID2196481

More details:

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

{2-[2-(butan-2-yl)phenoxy]ethyl}(propan-2-yl)amine
2-Propanamine, N-[2-[2-(1-methylpropyl)phenoxy]ethyl]- [ACD/Index Name]
434310-23-3 [RN]
ISOPROPYL({2-[2-(SEC-BUTYL)PHENOXY]ETHYL})AMINE
N-[2-(2-sec-Butylphenoxy)ethyl]-2-propanamin [German] [ACD/IUPAC Name]
N-[2-(2-sec-Butylphenoxy)ethyl]-2-propanamine [ACD/IUPAC Name]
N-[2-(2-sec-Butylphénoxy)éthyl]-2-propanamine [French] [ACD/IUPAC Name]
MFCD03709148 [MDL number]
N-(2-(2-(SEC-BUTYL)PHENOXY)ETHYL)-2-PROPANAMINE
N-(2-(2-(sec-butyl)phenoxy)ethyl)propan-2-amine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 330.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 143.0±15.4 °C
Index of Refraction: 1.490
Molar Refractivity: 73.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.03
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 34.55
Polar Surface Area: 21 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 255.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000546  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  49.12
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.442E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -4.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9759
   Biowin2 (Non-Linear Model)     :   0.9734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5705  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3628
   Biowin6 (MITI Non-Linear Model):   0.2276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3221
 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):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 9.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.000363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.0282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.5330 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.864 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+004
      Log Koc:  4.064 

 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 = 2.700 (BCF = 501.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2066  hours   (86.1 days)
    Half-Life from Model Lake : 2.267E+004  hours   (944.7 days)

 Removal In Wastewater Treatment:
    Total removal:              51.77  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0684          1.73         1000       
   Water     15.5            900          1000       
   Soil      74.7            1.8e+003     1000       
   Sediment  9.71            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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