ChemSpider 2D Image | {[5-Chloro-3-(2-methylphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetic acid | C18H13ClO5

{[5-Chloro-3-(2-methylphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetic acid

  • Molecular FormulaC18H13ClO5
  • Average mass344.746 Da
  • Monoisotopic mass344.045166 Da
  • ChemSpider ID170375

More details:

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

{[5-Chlor-3-(2-methylphenyl)-4-oxo-4H-chromen-7-yl]oxy}essigsäure [German] [ACD/IUPAC Name]
{[5-Chloro-3-(2-methylphenyl)-4-oxo-4H-chromen-7-yl]oxy}acetic acid [ACD/IUPAC Name]
Acetic acid, 2-[[5-chloro-3-(2-methylphenyl)-4-oxo-4H-1-benzopyran-7-yl]oxy]- [ACD/Index Name]
Acide {[5-chloro-3-(2-méthylphényl)-4-oxo-4H-chromén-7-yl]oxy}acétique [French] [ACD/IUPAC Name]
((5-Chloro-3-(2-methylphenol)-4-oxo-4H-1-benzopyran-7-yl)oxy)acetic acid
112953-47-6 [RN]
Acetic acid, ((5-chloro-3-(2-methylphenyl)-4-oxo-4H-1-benzopyran-7-yl)oxy)-

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

DR 3438 [DBID]
DR-3438 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 297.5±30.1 °C
Index of Refraction: 1.634
Molar Refractivity: 86.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 7.94
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 242.6±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-008 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):  5.926
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3477 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -11.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7990
   Biowin2 (Non-Linear Model)     :   0.7960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6341  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5284
   Biowin6 (MITI Non-Linear Model):   0.1756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4072
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 15.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  716 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.2124 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.668 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.3
      Log Koc:  2.437 

 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: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.182E+010  hours   (4.923E+008 days)
    Half-Life from Model Lake : 1.289E+011  hours   (5.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.45e-005       0.884        1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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