ChemSpider 2D Image | 4-Butyrylphenol | C10H12O2

4-Butyrylphenol

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID59481

More details:

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

1-(4-Hydroxyphenyl)-1-butanon [German] [ACD/IUPAC Name]
1-(4-Hydroxyphenyl)-1-butanone [ACD/IUPAC Name]
1-(4-Hydroxyphényl)-1-butanone [French] [ACD/IUPAC Name]
1-(4-hydroxyphenyl)butan-1-one
1009-11-6 [RN]
1-Butanone, 1- (4-hydroxyphenyl)-
1-Butanone, 1-(4-hydroxyphenyl)- [ACD/Index Name]
213-766-8 [EINECS]
4-Butyrylphenol
4-Hydroxybutanophenone
More...

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

MFCD00020173 [DBID]
CCRIS 4693 [DBID]
ChemDiv2_002250 [DBID]
NSC 17548 [DBID]
NSC17548 [DBID]
ZERO/000922 [DBID]
ZINC00078215 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 311.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 131.8±13.0 °C
Index of Refraction: 1.535
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.36
ACD/KOC (pH 5.5): 490.70
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 33.12
ACD/KOC (pH 7.4): 402.69
Polar Surface Area: 37 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 152.4±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000716  (Modified Grain method)
    Subcooled liquid VP: 0.00201 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):  3451
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-009  atm-m3/mole
   Group Method:   2.68E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7920
   Biowin2 (Non-Linear Model)     :   0.7563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5377
   Biowin6 (MITI Non-Linear Model):   0.6145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1156
 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):  0.268 Pa (0.00201 mm Hg)
  Log Koa (Koawin est  ): 9.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-005 
       Octanol/air (Koa) model:  0.000505 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000404 
       Mackay model           :  0.000895 
       Octanol/air (Koa) model:  0.0388 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1924 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  266.6
      Log Koc:  2.426 

 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 = 0.135 (BCF = 1.365)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   2.8E+005  hours   (1.166E+004 days)
    Half-Life from Model Lake : 3.054E+006  hours   (1.273E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.0469          7.29         1000       
   Water     21.5            360          1000       
   Soil      78.3            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 698 hr

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