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ChemSpider 2D Image | MFCD00723941 | C17H11ClO4

MFCD00723941

  • Molecular FormulaC17H11ClO4
  • Average mass314.720 Da
  • Monoisotopic mass314.034576 Da
  • ChemSpider ID594573

More details:

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

3-Chlorobenzoate de 4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
3-Chloro-benzoic acid 4-methyl-2-oxo-2H-chromen-7-yl ester
4-Methyl-2-oxo-2H-chromen-7-yl 3-chlorobenzoate [ACD/IUPAC Name]
4-Methyl-2-oxo-2H-chromen-7-yl-3-chlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
MFCD00723941
(4-methyl-2-oxochromen-7-yl) 3-chlorobenzoate
131425-64-4 [RN]
4-methyl-2-oxochromen-7-yl 3-chlorobenzoate
AC1LE9H2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2172/0091223 [DBID]
BAS 00581597 [DBID]
ZINC00048259 [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: 496.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 202.5±27.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 81.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1162.64
    ACD/KOC (pH 5.5): 5443.10
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1162.64
    ACD/KOC (pH 7.4): 5443.10
    Polar Surface Area: 53 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 230.4±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.56E-007 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):  18.94
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4856 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.876E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -4.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7637
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5775  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5275
   Biowin6 (MITI Non-Linear Model):   0.2188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0221
 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):  8.75E-005 Pa (6.56E-007 mm Hg)
  Log Koa (Koawin est  ): 7.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0343 
       Octanol/air (Koa) model:  8.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.553 
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  0.000695 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.2481 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.643 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2426
      Log Koc:  3.385 

 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 = 1.757 (BCF = 57.18)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      972.5  hours   (40.52 days)
    Half-Life from Model Lake : 1.076E+004  hours   (448.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.73  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0449          1            1000       
   Water     18.6            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.653           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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