ChemSpider 2D Image | 2-({5-[2-(2-Methyl-2-propanyl)phenoxy]pentyl}amino)ethanol | C17H29NO2

2-({5-[2-(2-Methyl-2-propanyl)phenoxy]pentyl}amino)ethanol

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID1684482

More details:






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

2-({5-[2-(2-Methyl-2-propanyl)phenoxy]pentyl}amino)ethanol [German] [ACD/IUPAC Name]
2-({5-[2-(2-Methyl-2-propanyl)phenoxy]pentyl}amino)ethanol [ACD/IUPAC Name]
2-({5-[2-(2-Méthyl-2-propanyl)phénoxy]pentyl}amino)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[5-[2-(1,1-dimethylethyl)phenoxy]pentyl]amino]- [ACD/Index Name]
2-[5-(2-tert-butylphenoxy)pentylamino]ethanol
2-{[5-(2-TERT-BUTYLPHENOXY)PENTYL]AMINO}ETHAN-1-OL
2-{[5-(2-tert-butylphenoxy)pentyl]amino}ethanol
cid_2251058

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

MLS000106790 [DBID]
SMR000111166 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 411.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 202.7±25.9 °C
Index of Refraction: 1.502
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.76
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 10.23
Polar Surface Area: 41 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 285.5±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.85E-008  (Modified Grain method)
    Subcooled liquid VP: 7.23E-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):  67.07
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  194.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-011  atm-m3/mole
   Group Method:   2.56E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.207E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -8.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8751
   Biowin2 (Non-Linear Model)     :   0.8574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5410  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7181
   Biowin6 (MITI Non-Linear Model):   0.6096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5514
 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):  9.64E-005 Pa (7.23E-007 mm Hg)
  Log Koa (Koawin est  ): 12.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.529 
       Mackay model           :  0.713 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6832 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1961
      Log Koc:  3.293 

 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 = 1.706 (BCF = 50.83)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.823E+007  hours   (1.593E+006 days)
    Half-Life from Model Lake : 4.171E+008  hours   (1.738E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000422        1.99         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.42            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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