ChemSpider 2D Image | 4-Butoxyphenol | C10H14O2

4-Butoxyphenol

  • Molecular FormulaC10H14O2
  • Average mass166.217 Da
  • Monoisotopic mass166.099380 Da
  • ChemSpider ID28973

More details:

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

122-94-1 [RN]
204-583-4 [EINECS]
4-Butoxyphenol [ACD/IUPAC Name]
4-Butoxyphenol [German] [ACD/IUPAC Name]
4-Butoxyphénol [French] [ACD/IUPAC Name]
4-n-Butoxyphenol
p-Butoxyphenol
Phenol, 4-butoxy- [ACD/Index Name]
Phenol, p-butoxy-
4-​butoxyphenol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8188DBS68J [DBID]
MFCD00002336 [DBID]
AI3-02067 [DBID]
B87806_ALDRICH [DBID]
BRN 1857542 [DBID]
C14351 [DBID]
CCRIS 3200 [DBID]
FEMA No. 2885 [DBID]
NSC 16942 [DBID]
NSC 60292 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 278.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.7±3.0 kJ/mol
Flash Point: 132.4±4.8 °C
Index of Refraction: 1.516
Molar Refractivity: 48.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.27
ACD/KOC (pH 5.5): 715.43
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.19
ACD/KOC (pH 7.4): 714.60
Polar Surface Area: 29 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 161.4±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) =  3.07
    Log Kow (Exper. database match) =  2.90
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00195  (Modified Grain method)
    MP  (exp database):  65.5 deg C
    Subcooled liquid VP: 0.00467 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):  812.8
       log Kow used: 2.90 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  933.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.76E-008  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.247E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (exp database)
  Log Kaw used:  -5.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0246
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1284  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9938  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6586
   Biowin6 (MITI Non-Linear Model):   0.7903
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3938
 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):  0.623 Pa (0.00467 mm Hg)
  Log Koa (Koawin est  ): 8.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-006 
       Octanol/air (Koa) model:  6.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000174 
       Mackay model           :  0.000385 
       Octanol/air (Koa) model:  0.0049 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3131 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00028 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1197
      Log Koc:  3.078 

 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 = 1.533 (BCF = 34.12)
       log Kow used: 2.90 (expkow database)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      525.5  hours   (21.9 days)
    Half-Life from Model Lake :       5841  hours   (243.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.00  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.80  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           6.21         1000       
   Water     25.5            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.355           3.24e+003    0          
     Persistence Time: 460 hr

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