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Search term: MF = 'C_{22}H_{38}O_{2}'
ChemSpider 2D Image | MFCD00021819 | C22H38O2

MFCD00021819

  • Molecular FormulaC22H38O2
  • Average mass334.536 Da
  • Monoisotopic mass334.287170 Da
  • ChemSpider ID3391364

More details:

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

2-[3-(Dodecyloxy)phenyl]-2-butanol [ACD/IUPAC Name]
2-[3-(Dodecyloxy)phenyl]-2-butanol [German] [ACD/IUPAC Name]
2-[3-(Dodécyloxy)phényl]-2-butanol [French] [ACD/IUPAC Name]
3-(DODECYLOXY)-α-ETHYL-α-METHYLBENZYL ALCOHOL
35185-65-0 [RN]
Benzenemethanol, 3-(dodecyloxy)-α-ethyl-α-methyl- [ACD/Index Name]
MFCD00021819
2-(3-(Dodecyloxy)phenyl)butan-2-ol

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

Density: 0.9±0.1 g/cm3
Boiling Point: 443.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 174.1±18.2 °C
Index of Refraction: 1.490
Molar Refractivity: 103.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.02
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 391524.25
ACD/KOC (pH 5.5): 350646.44
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 391524.25
ACD/KOC (pH 7.4): 350646.44
Polar Surface Area: 29 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 359.2±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) =  7.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  0.004272
       log Kow used: 7.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0035113 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.161E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.92  (KowWin est)
  Log Kaw used:  -4.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6447
   Biowin2 (Non-Linear Model)     :   0.6518
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6068
   Biowin6 (MITI Non-Linear Model):   0.5701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  1.55E-005 Pa (1.16E-007 mm Hg)
  Log Koa (Koawin est  ): 12.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.736 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.875 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.3986 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.243E+004
      Log Koc:  4.628 

 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 = 2.049 (BCF = 111.9)
       log Kow used: 7.92 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1579  hours   (65.79 days)
    Half-Life from Model Lake : 1.738E+004  hours   (724.1 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0433          3.41         1000       
   Water     1.89            900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  68.3            8.1e+003     0          
     Persistence Time: 3.2e+003 hr

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