ChemSpider 2D Image | Coumachlor | C19H15ClO4

Coumachlor

  • Molecular FormulaC19H15ClO4
  • Average mass342.773 Da
  • Monoisotopic mass342.065887 Da
  • ChemSpider ID10443016

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

(±)-3-(1-(p-Chlorophenyl)-3-oxobutyl)-4-hydroxycoumarin
(±)-Coumachlor
201-378-1 [EINECS]
2H-1-Benzopyran-2-one, 3-[1-(4-chlorophenyl)-3-oxobutyl]-4-hydroxy- [ACD/Index Name]
3-(1-(4-Chlorophenyl)-3-oxobutyl)-4-hydroxy-2H-1-benzopyran-2-one (9CI)
3-(1-(4-Chlorophenyl)-3-oxo-butyl)-4-hydroxy-coumarine [French]
3-(a-Acetonyl-p-chlorobenzyl)-4-hydroxycoumarin
3-(a-p-Chlorophenyl-b-acetylethyl)-4-hydroxycoumarin
3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one
3-[1-(4-Chlorophenyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

189219_ALDRICH [DBID]
45402_RIEDEL [DBID]
479TYR2D1I [DBID]
G-23133 [DBID]
MN6G9XL8YS [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 543.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 282.3±30.1 °C
Index of Refraction: 1.641
Molar Refractivity: 89.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 30.07
ACD/KOC (pH 5.5): 201.42
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.47
Polar Surface Area: 64 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 247.7±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    MP  (exp database):  169 deg C
    Subcooled liquid VP: 7.44E-011 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):  23.91
       log Kow used: 2.88 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.5 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92492 mg/L
    Wat Sol (Exper. database match) =  0.50
       Exper. Ref:  SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.584E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7963
   Biowin2 (Non-Linear Model)     :   0.8096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4379  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4555  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4270
   Biowin6 (MITI Non-Linear Model):   0.1634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5519
 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):  9.92E-009 Pa (7.44E-011 mm Hg)
  Log Koa (Koawin est  ): 14.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  302 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.7108 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  442.5
      Log Koc:  2.646 

 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 = 1.515 (BCF = 32.76)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.414E+009  hours   (2.673E+008 days)
    Half-Life from Model Lake : 6.997E+010  hours   (2.915E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.00589         1.44         1000       
   Water     13.9            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.244           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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