ChemSpider 2D Image | 2-(p-tert-Amylphenoxy)ethanol | C13H20O2

2-(p-tert-Amylphenoxy)ethanol

  • Molecular FormulaC13H20O2
  • Average mass208.297 Da
  • Monoisotopic mass208.146332 Da
  • ChemSpider ID72951

More details:

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

2-(4-(1,1-Dimethylpropyl)phenoxy)ethanol
2-(4-(Tert-pentyl)phenoxy)ethanol
2-(p-tert-Amylphenoxy)ethanol
2-(p-tert-Pentylphenoxy)ethanol
2-[4-(1,1-dimethylpropyl)phenoxy]ethanol
2-[4-(2-Methyl-2-butanyl)phenoxy]ethanol [ACD/IUPAC Name]
2-[4-(2-Methyl-2-butanyl)phenoxy]ethanol [German] [ACD/IUPAC Name]
2-[4-(2-Méthyl-2-butanyl)phénoxy]éthanol [French] [ACD/IUPAC Name]
2-[4-(2-Methylbutan-2-yl)phenoxy]ethanol
228-976-5 [EINECS]
More...

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

MFCD00020599 [DBID]
AI3-00449 [DBID]
NSC 408020 [DBID]
NSC408020 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 314.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 126.5±17.4 °C
Index of Refraction: 1.502
Molar Refractivity: 62.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.12
ACD/KOC (pH 5.5): 1522.65
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.12
ACD/KOC (pH 7.4): 1522.65
Polar Surface Area: 29 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 210.6±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-005  (Modified Grain method)
    Subcooled liquid VP: 8.14E-005 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):  131.4
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-008  atm-m3/mole
   Group Method:   2.08E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.465E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -5.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.164
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7551
   Biowin2 (Non-Linear Model)     :   0.8447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6003  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6988
   Biowin6 (MITI Non-Linear Model):   0.7437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2702
 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):  0.0109 Pa (8.14E-005 mm Hg)
  Log Koa (Koawin est  ): 9.164
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000276 
       Octanol/air (Koa) model:  0.000358 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00989 
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  0.0278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6170 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.8
      Log Koc:  2.235 

 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 = 1.346 (BCF = 22.16)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4064  hours   (169.3 days)
    Half-Life from Model Lake : 4.446E+004  hours   (1852 days)

 Removal In Wastewater Treatment:
    Total removal:              13.04  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       0.232           6.65         1000       
   Water     17.1            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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