ChemSpider 2D Image | 4-Hydroxyphenylacetat | C8H8O3

4-Hydroxyphenylacetat

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID86676

More details:

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

1,4-Benzenediol, monoacetate [ACD/Index Name]
3233-32-7 [RN]
4-Hydroxyphenyl acetate [ACD/IUPAC Name]
4-Hydroxyphenylacetat
4-Hydroxyphenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-hydroxyphényle [French] [ACD/IUPAC Name]
hydroquinone monoacetate
(4-hydroxyphenyl) acetate
(4-hydroxyphenyl) ethanoate
(4-Hydroxyphenyl)ethanoate
More...

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

6GIM3882KV [DBID]
c0695 [DBID]
C13636 [DBID]
KBio2_000634 [DBID]
KBio2_003202 [DBID]
KBio2_005770 [DBID]
KBio3_002221 [DBID]
KBioGR_002039 [DBID]
KBioSS_000634 [DBID]
NSC 47899 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 269.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.8±3.0 kJ/mol
Flash Point: 118.6±15.4 °C
Index of Refraction: 1.542
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.70
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 106.95
Polar Surface Area: 47 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 125.5±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00563  (Modified Grain method)
    Subcooled liquid VP: 0.00986 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):  3.184e+004
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.540E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7007
   Biowin6 (MITI Non-Linear Model):   0.8275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6274
 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):  1.31 Pa (0.00986 mm Hg)
  Log Koa (Koawin est  ): 7.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.24E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.000918 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.6615 E-12 cm3/molecule-sec
      Half-Life =     0.434 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.4
      Log Koc:  2.070 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.374E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.339  days   
  Kb Half-Life at pH 7:     183.393  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.154 (BCF = 1.427)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.072E+005  hours   (4465 days)
    Half-Life from Model Lake : 1.169E+006  hours   (4.871E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.133           10.4         1000       
   Water     34.6            360          1000       
   Soil      65.2            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 574 hr

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