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Search term: MF = 'C_{9}H_{9}ClO_{2}'
ChemSpider 2D Image | 5-CHLORO-2-METHOXYACETOPHENONE | C9H9ClO2

5-CHLORO-2-METHOXYACETOPHENONE

  • Molecular FormulaC9H9ClO2
  • Average mass184.620 Da
  • Monoisotopic mass184.029114 Da
  • ChemSpider ID210071

More details:

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

1-(5-Chlor-2-methoxyphenyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Chloro-2-methoxyphenyl)ethanone [ACD/IUPAC Name]
1-(5-Chloro-2-méthoxyphényl)éthanone [French] [ACD/IUPAC Name]
5-CHLORO-2-METHOXYACETOPHENONE
6342-64-9 [RN]
Ethanone, 1-(5-chloro-2-methoxyphenyl)- [ACD/Index Name]
1-​(5-​chloro-​2-​methoxyphenyl)​ethanone
1-(5-chloro-2-methoxyphenyl)ethan-1-one
1-(5-chloro-2-methoxy-phenyl)ethanone
1-???(5-???chloro-???2-???methoxyphenyl)???ethanone
More...

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

NSC46629 [DBID]
ZINC01678779 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Boiling Point:

      115-120 ° / 5 mm (296.4681-303.5934 °C / 760 mmHg) Oakwood
      115-120 °C / 5 mm (296.4681-303.5934 °C / 760 mmHg) Oakwood
      115-120 °C / 5 mm (296.4681-303.5934 °C / 760 mmHg) Oakwood 019292

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

Density: 1.2±0.1 g/cm3
Boiling Point: 278.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 120.1±22.2 °C
Index of Refraction: 1.522
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.10
ACD/KOC (pH 5.5): 531.72
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.10
ACD/KOC (pH 7.4): 531.72
Polar Surface Area: 26 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 156.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00938  (Modified Grain method)
    Subcooled liquid VP: 0.0175 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):  467.2
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  903.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.877E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.5416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4709  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5075
   Biowin6 (MITI Non-Linear Model):   0.3851
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2255
 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):  2.33 Pa (0.0175 mm Hg)
  Log Koa (Koawin est  ): 7.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  3.51E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.000281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6551 E-12 cm3/molecule-sec
      Half-Life =     1.607 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.37
      Log Koc:  1.735 

 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 = 0.307 (BCF = 2.029)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      106.6  hours   (4.442 days)
    Half-Life from Model Lake :       1277  hours   (53.21 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.73  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.42            38.6         1000       
   Water     24.1            900          1000       
   Soil      74.3            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 901 hr

Click to predict properties on the Chemicalize site


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