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Search term: MF = 'C_{21}H_{28}O_{2}'

ChemSpider 2D Image | 2-[3-(Benzyloxy)phenyl]-2-octanol | C21H28O2

2-[3-(Benzyloxy)phenyl]-2-octanol

  • Molecular FormulaC21H28O2
  • Average mass312.446 Da
  • Monoisotopic mass312.208923 Da
  • ChemSpider ID15124119

More details:






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

2-[3-(Benzyloxy)phenyl]-2-octanol [ACD/IUPAC Name]
2-[3-(Benzyloxy)phenyl]-2-octanol [German] [ACD/IUPAC Name]
2-[3-(Benzyloxy)phényl]-2-octanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-hexyl-α-methyl-3-(phenylmethoxy)- [ACD/Index Name]
[84533-97-1]
2-(3-(benzyloxy)phenyl)octan-2-ol
2-(3-Benzyloxyphenyl)octan-2-ol
2-(3-phenylmethoxyphenyl)octan-2-ol
2-[3-(BENZYLOXY)PHENYL]OCTAN-2-OL
84533-97-1 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.9±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 187.7±19.6 °C
Index of Refraction: 1.543
Molar Refractivity: 95.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.99
ACD/BCF (pH 5.5): 21167.65
ACD/KOC (pH 5.5): 43441.29
ACD/LogD (pH 7.4): 5.99
ACD/BCF (pH 7.4): 21167.65
ACD/KOC (pH 7.4): 43441.29
Polar Surface Area: 29 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 304.4±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.86E-009  (Modified Grain method)
    Subcooled liquid VP: 9.52E-008 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):  0.1734
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.06917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -6.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7833
   Biowin2 (Non-Linear Model)     :   0.9393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5588  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3116
   Biowin6 (MITI Non-Linear Model):   0.1638
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3151
 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):  1.27E-005 Pa (9.52E-008 mm Hg)
  Log Koa (Koawin est  ): 12.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  1.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4962 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.351E+004
      Log Koc:  4.371 

 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 = 4.067 (BCF = 1.167e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.373E+005  hours   (5719 days)
    Half-Life from Model Lake : 1.498E+006  hours   (6.24E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       0.0468          3.75         1000       
   Water     3.21            900          1000       
   Soil      36.7            1.8e+003     1000       
   Sediment  60              8.1e+003     0          
     Persistence Time: 2.83e+003 hr




                    

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