ChemSpider 2D Image | Resorcinol, 2-acetyl- | C8H8O3

Resorcinol, 2-acetyl-

  • Molecular FormulaC8H8O3
  • Average mass152.147 Da
  • Monoisotopic mass152.047348 Da
  • ChemSpider ID62888

More details:






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

1-(2,6-Dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,6-Dihydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(2,6-Dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
1,3-Benzenediol, 2-acetyl-
2,6-Dihydroxyacetophenone
699-83-2 [RN]
Acetophenone, 2',6'-dihydroxy-
Ethanone, 1- (2,6-dihydroxyphenyl)-
Ethanone, 1-(2,6-dihydroxyphenyl)- [ACD/Index Name]
Resorcinol, 2-acetyl-
More...

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

37468_FLUKA [DBID]
AB-131/40185723 [DBID]
D107808_ALDRICH [DBID]
MFCD00002270 [DBID]
NSC 615 [DBID]
NSC615 [DBID]
ZINC00157768 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 262.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 127.0±18.3 °C
Index of Refraction: 1.595
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.28
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.17
ACD/KOC (pH 5.5): 309.48
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.06
ACD/KOC (pH 7.4): 307.77
Polar Surface Area: 58 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 56.1±3.0 dyne/cm
Molar Volume: 117.8±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00032 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):  3269
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   1.65E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.030E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.433
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9136
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5307
   Biowin6 (MITI Non-Linear Model):   0.5801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  0.0427 Pa (0.00032 mm Hg)
  Log Koa (Koawin est  ): 7.433
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-005 
       Octanol/air (Koa) model:  6.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00253 
       Mackay model           :  0.00559 
       Octanol/air (Koa) model:  0.000532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3820 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00406 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.3
      Log Koc:  2.101 

 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 = 0.206 (BCF = 1.606)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4300  hours   (179.2 days)
    Half-Life from Model Lake : 4.701E+004  hours   (1959 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.136           1.28         1000       
   Water     28.9            360          1000       
   Soil      70.9            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 439 hr




                    

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