ChemSpider 2D Image | 2-acetyl-4-chlorophenol | C8H7ClO2

2-acetyl-4-chlorophenol

  • Molecular FormulaC8H7ClO2
  • Average mass170.593 Da
  • Monoisotopic mass170.013458 Da
  • ChemSpider ID66679

More details:

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

1-(5-Chlor-2-hydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Chloro-2-hydroxyphenyl)ethanone [ACD/IUPAC Name]
1-(5-Chloro-2-hydroxyphényl)éthanone [French] [ACD/IUPAC Name]
1450-74-4 [RN]
215-916-8 [EINECS]
2-acetyl-4-chlorophenol
5'-chloro-2'- hydroxyacetophenone
5'-Chloro-2'-Hydroxyacetophenone
Acetophenone, 5'-chloro-2'-hydroxy-
Ethanone, 1- (5-chloro-2-hydroxyphenyl)-
More...

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

MFCD00067788 [DBID]
1450-74-4; 101396-91-2 [DBID]
1450-74-4101396-91-2 [DBID]
383384_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC46622 [DBID]
ZINC00153099 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 270.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 117.6±23.2 °C
Index of Refraction: 1.569
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.52
ACD/KOC (pH 5.5): 1803.82
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.34
ACD/KOC (pH 7.4): 1795.27
Polar Surface Area: 37 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 131.3±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0011  (Modified Grain method)
    Subcooled liquid VP: 0.00286 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):  1358
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50447 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-007  atm-m3/mole
   Group Method:   1.14E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.818E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -4.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.020
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6065
   Biowin2 (Non-Linear Model)     :   0.2741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6495  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4178
   Biowin6 (MITI Non-Linear Model):   0.2856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2432
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.381 Pa (0.00286 mm Hg)
  Log Koa (Koawin est  ): 7.020
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E-006 
       Octanol/air (Koa) model:  2.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000284 
       Mackay model           :  0.000629 
       Octanol/air (Koa) model:  0.000206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.1123 E-12 cm3/molecule-sec
      Half-Life =     1.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.086 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000457 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      804.6  hours   (33.53 days)
    Half-Life from Model Lake :       8887  hours   (370.3 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.899           28.2         1000       
   Water     21.4            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.216           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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