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(3-chlorophenoxy)methanone

ChemSpider ID: 13812983
Molecular Formula: C₇H₄ClO₂
Average mass: Da
Monoisotopic mass: Da
Systematic name

(3-chlorophenoxy)methanone
SMILES and InChIs

SMILES:

c1cc(cc(c1)Cl)O[C]=O Copied

Std. InChI:

InChI=1S/C7H4ClO2/c8-6-2-1-3-7(4-6)10-5-9/h1-4H Copied

Std. InChIKey:

IFMPHEGVANVFGO-UHFFFAOYSA-N Copied
Cite this record
CSID:13812983, http://www.chemspider.com/Chemical-Structure.13812983.html (accessed 00:35, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.95	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.95	ACD/LogD (pH 7.4):	1.95
ACD/BCF (pH 5.5):	17.88	ACD/BCF (pH 7.4):	17.88
ACD/KOC (pH 5.5):	274.20	ACD/KOC (pH 7.4):	274.20
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	104.773 °C	Enthalpy of Vaporization:	44.163 kJ/mol
Boiling Point:	223.871 °C at 760 mmHg	Vapour Pressure:	0.140000000596046 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2571
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1283.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -2.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6648
   Biowin2 (Non-Linear Model)     :   0.9453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7868  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6291
   Biowin6 (MITI Non-Linear Model):   0.6711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2239
 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):  27.1 Pa (0.203 mm Hg)
  Log Koa (Koawin est  ): 4.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-007 
       Octanol/air (Koa) model:  4.48E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4E-006 
       Mackay model           :  8.87E-006 
       Octanol/air (Koa) model:  3.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1272 E-12 cm3/molecule-sec
      Half-Life =     0.707 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.44E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.95
      Log Koc:  1.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.647E+002  L/mol-sec
  Kb Half-Life at pH 8:      24.857  minutes
  Kb Half-Life at pH 7:       4.143  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.599 (BCF = 3.972)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.43  hours
    Half-Life from Model Lake :      240.5  hours   (10.02 days)

 Removal In Wastewater Treatment:
    Total removal:               5.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                3.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            17           1000       
   Water     35.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0958          3.24e+003    0          
     Persistence Time: 323 hr