ChemSpider 2D Image | 4-Methoxybenzenebutanol | C11H16O2

4-Methoxybenzenebutanol

  • Molecular FormulaC11H16O2
  • Average mass180.243 Da
  • Monoisotopic mass180.115036 Da
  • ChemSpider ID88146

More details:

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

257-782-3 [EINECS]
4-(4-Methoxyphenyl)-1-butanol [ACD/IUPAC Name]
4-(4-Methoxyphenyl)-1-butanol [German] [ACD/IUPAC Name]
4-(4-Méthoxyphényl)-1-butanol [French] [ACD/IUPAC Name]
4-(4'-methoxyphenyl)butan-1-ol
4-(4-methoxyphenyl)butan-1-ol
4-(p-Methoxyphenyl)-1-butanol
4-(p-methoxyphenyl)butanol
4-Methoxybenzenebutanol
52244-70-9 [RN]
More...

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

MFCD00002972 [DBID]
CCRIS 4693 [DBID]
NSC141198 [DBID]
ZINC01726122 [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: 304.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 130.9±17.4 °C
Index of Refraction: 1.515
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.94
ACD/KOC (pH 5.5): 357.93
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.94
ACD/KOC (pH 7.4): 357.93
Polar Surface Area: 29 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 176.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    MP  (exp database):  3.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1009
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  620.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-008  atm-m3/mole
   Group Method:   1.65E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.889E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0070
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8278  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7257  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6581
   Biowin6 (MITI Non-Linear Model):   0.7880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6418
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0277 Pa (0.000208 mm Hg)
  Log Koa (Koawin est  ): 8.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  8.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00389 
       Mackay model           :  0.00858 
       Octanol/air (Koa) model:  0.00676 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1641 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00624 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  69.95
      Log Koc:  1.845 

 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 = 0.675 (BCF = 4.73)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4765  hours   (198.6 days)
    Half-Life from Model Lake :  5.21E+004  hours   (2171 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.567           7.3          1000       
   Water     25              360          1000       
   Soil      74.2            720          1000       
   Sediment  0.216           3.24e+003    0          
     Persistence Time: 490 hr

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