ChemSpider 2D Image | 5-(5-Chloro-2-methoxyphenyl)-5-oxopentanoic acid | C12H13ClO4

5-(5-Chloro-2-methoxyphenyl)-5-oxopentanoic acid

  • Molecular FormulaC12H13ClO4
  • Average mass256.682 Da
  • Monoisotopic mass256.050232 Da
  • ChemSpider ID8259304

More details:

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

5-(5-Chlor-2-methoxyphenyl)-5-oxopentansäure [German] [ACD/IUPAC Name]
5-(5-Chloro-2-methoxyphenyl)-5-oxopentanoic acid [ACD/IUPAC Name]
Acide 5-(5-chloro-2-méthoxyphényl)-5-oxopentanoïque [French] [ACD/IUPAC Name]
Benzenepentanoic acid, 5-chloro-2-methoxy-δ-oxo- [ACD/Index Name]
162930-56-5 [RN]
5-(3-Chloro-6-methoxyphenyl)-5-oxovaleric acid
5-(5-chloro-2-methoxy-phenyl)-5-oxo-pentanoic acid
5-(5-Chloro-2-methoxyphenyl)-5-oxovaleric acid
MFCD09801753 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 455.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 229.0±27.3 °C
Index of Refraction: 1.542
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 45.55
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 201.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-006  (Modified Grain method)
    Subcooled liquid VP: 2.48E-005 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):  302.7
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  977.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.64E-012  atm-m3/mole
   Group Method:   1.47E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -9.637  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6544
   Biowin2 (Non-Linear Model)     :   0.4469
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7093  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7525  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6221
   Biowin6 (MITI Non-Linear Model):   0.4639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1188
 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):  0.00331 Pa (2.48E-005 mm Hg)
  Log Koa (Koawin est  ): 12.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000907 
       Octanol/air (Koa) model:  0.465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0317 
       Mackay model           :  0.0677 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2767 E-12 cm3/molecule-sec
      Half-Life =     0.806 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0497 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.07
      Log Koc:  1.257 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.381E+007  hours   (2.659E+006 days)
    Half-Life from Model Lake : 6.961E+008  hours   (2.901E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000123        19.3         1000       
   Water     14.8            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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