ChemSpider 2D Image | 4-Butylbenzyl alcohol | C11H16O

4-Butylbenzyl alcohol

  • Molecular FormulaC11H16O
  • Average mass164.244 Da
  • Monoisotopic mass164.120117 Da
  • ChemSpider ID502672

More details:






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

(4-Butylphenyl)methanol [ACD/IUPAC Name]
(4-Butylphenyl)methanol [German] [ACD/IUPAC Name]
(4-Butylphényl)méthanol [French] [ACD/IUPAC Name]
4-Butylbenzyl alcohol
60834-63-1 [RN]
Benzenemethanol, 4-butyl- [ACD/Index Name]
MFCD00010258 [MDL number]
(4-butylphenyl)methan-1-ol
(4-butyl-phenyl)methanol
(4-Butyl-phenyl)-methanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

277622_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 253.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 109.4±3.7 °C
Index of Refraction: 1.521
Molar Refractivity: 51.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 82.53
ACD/KOC (pH 5.5): 819.46
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 82.53
ACD/KOC (pH 7.4): 819.46
Polar Surface Area: 20 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 169.1±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) =  3.10
    Log Kow (Exper. database match) =  3.00
       Exper. Ref:  Daylight (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000389  (Modified Grain method)
    Subcooled liquid VP: 0.000582 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):  580.5
       log Kow used: 3.00 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  358.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-007  atm-m3/mole
   Group Method:   1.54E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (exp database)
  Log Kaw used:  -4.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9912
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9408  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4054
   Biowin6 (MITI Non-Linear Model):   0.4745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1127
 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):  0.0776 Pa (0.000582 mm Hg)
  Log Koa (Koawin est  ): 7.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-005 
       Octanol/air (Koa) model:  1.07E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00139 
       Mackay model           :  0.00308 
       Octanol/air (Koa) model:  0.000855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1898 E-12 cm3/molecule-sec
      Half-Life =     0.811 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.7
      Log Koc:  2.222 

 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 = 0.960 (BCF = 9.12)
       log Kow used: 3.00 (expkow database)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4874  hours   (203.1 days)
    Half-Life from Model Lake : 5.328E+004  hours   (2220 days)

 Removal In Wastewater Treatment:
    Total removal:               5.70  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       0.971           19.5         1000       
   Water     22.1            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.37            3.24e+003    0          
     Persistence Time: 547 hr




                    

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