ChemSpider 2D Image | m-Chloroacetophenone | C8H7ClO

m-Chloroacetophenone

  • Molecular FormulaC8H7ClO
  • Average mass154.594 Da
  • Monoisotopic mass154.018539 Da
  • ChemSpider ID14227

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

1-(3-Chlorophenyl)ethanone [ACD/IUPAC Name]
1-(3-Chlorophényl)éthanone [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)ethanon [German] [ACD/IUPAC Name]
3’-Chloroacetophenone
3′-Chloroacetophenone
3'-Chloroacetophenone
Acetophenone, 3'-chloro-
Ethanone, 1-(3-chlorophenyl)- [ACD/Index Name]
m-Chloroacetophenone [Wiki]
[99-02-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

22845_FLUKA [DBID]
288799_ALDRICH [DBID]
CCRIS 638 [DBID]
ZINC02039606 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 228.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.5±3.0 kJ/mol
Flash Point: 106.3±13.7 °C
Index of Refraction: 1.532
Molar Refractivity: 41.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.09
ACD/KOC (pH 5.5): 444.32
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.09
ACD/KOC (pH 7.4): 444.32
Polar Surface Area: 17 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 132.9±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) =  2.32
    Log Kow (Exper. database match) =  2.51
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0375  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  244 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  520.2
       log Kow used: 2.51 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1608.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.27E-006  atm-m3/mole
   Group Method:   9.30E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (exp database)
  Log Kaw used:  -3.527  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.037
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4984
   Biowin2 (Non-Linear Model)     :   0.1604
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6285  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4371  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4094
   Biowin6 (MITI Non-Linear Model):   0.3051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4194
 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):  4.83 Pa (0.0362 mm Hg)
  Log Koa (Koawin est  ): 6.037
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-007 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-005 
       Mackay model           :  4.97E-005 
       Octanol/air (Koa) model:  2.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6801 E-12 cm3/molecule-sec
      Half-Life =    15.726 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.82
      Log Koc:  1.874 

 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 = 0.393 (BCF = 2.47)
       log Kow used: 2.51 (expkow database)

 Volatilization from Water:
    Henry LC:  9.3E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      79.55  hours   (3.314 days)
    Half-Life from Model Lake :        972  hours   (40.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.01  percent
    Total to Air:                0.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.08            378          1000       
   Water     22.5            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 954 hr




                    

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