ChemSpider 2D Image | N,N-Diethyl-4-[2-(2-methyl-2-propanyl)phenoxy]-1-butanamine | C18H31NO

N,N-Diethyl-4-[2-(2-methyl-2-propanyl)phenoxy]-1-butanamine

  • Molecular FormulaC18H31NO
  • Average mass277.445 Da
  • Monoisotopic mass277.240570 Da
  • ChemSpider ID1551003

More details:

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

1-Butanamine, 4-[2-(1,1-dimethylethyl)phenoxy]-N,N-diethyl- [ACD/Index Name]
N,N-Diethyl-4-[2-(2-methyl-2-propanyl)phenoxy]-1-butanamin [German] [ACD/IUPAC Name]
N,N-Diethyl-4-[2-(2-methyl-2-propanyl)phenoxy]-1-butanamine [ACD/IUPAC Name]
N,N-Diéthyl-4-[2-(2-méthyl-2-propanyl)phénoxy]-1-butanamine [French] [ACD/IUPAC Name]
[4-(2-TERT-BUTYLPHENOXY)BUTYL]DIETHYLAMINE
4-(2-tert-butylphenoxy)-N,N-diethyl-1-butanamine
5363-14-4 [RN]
N,N-diethyl-4-(2-tert-butylphenoxy)butan-1-amine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 368.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 108.6±28.3 °C
Index of Refraction: 1.489
Molar Refractivity: 87.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 3.35
ACD/KOC (pH 5.5): 10.92
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 7.17
ACD/KOC (pH 7.4): 23.36
Polar Surface Area: 12 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 302.9±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000265 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):  2.55
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-006  atm-m3/mole
   Group Method:   1.34E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.158E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -4.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3582
   Biowin2 (Non-Linear Model)     :   0.0673
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0610  (months      )
   Biowin4 (Primary Survey Model) :   3.0831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.1904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0186
 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):  0.0353 Pa (0.000265 mm Hg)
  Log Koa (Koawin est  ): 9.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E-005 
       Octanol/air (Koa) model:  0.00156 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00306 
       Mackay model           :  0.00675 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1322 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.482E+004
      Log Koc:  4.651 

 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 = 3.647 (BCF = 4433)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      74.48  hours   (3.103 days)
    Half-Life from Model Lake :      952.2  hours   (39.67 days)

 Removal In Wastewater Treatment:
    Total removal:              89.82  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.03  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0305          1.93         1000       
   Water     4.53            1.44e+003    1000       
   Soil      45.1            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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