ChemSpider 2D Image | 6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate | C15H9ClO5

6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC15H9ClO5
  • Average mass304.682 Da
  • Monoisotopic mass304.013855 Da
  • ChemSpider ID2187155

More details:

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

2-Furancarboxylic acid, 6-chloro-4-methyl-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 6-chloro-4-méthyl-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
6-Chlor-4-methyl-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
6-Chloro-4-methyl-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
(6-chloro-4-methyl-2-oxochromen-7-yl) furan-2-carboxylate
431977-08-1 [RN]
6-chloro-4-methyl-2-oxo-2H-chromen-7-yl furan-2-carboxylate
6-chloro-4-methyl-2-oxochromen-7-yl furan-2-carboxylate
c15h9clo5
Furan-2-carboxylic acid 6-chloro-4-methyl-2-oxo-2H-chromen-7-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04819016 [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: 513.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.5±3.0 kJ/mol
    Flash Point: 264.5±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 73.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.39
    ACD/KOC (pH 5.5): 1905.99
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 268.39
    ACD/KOC (pH 7.4): 1905.99
    Polar Surface Area: 66 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 213.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-008  (Modified Grain method)
    Subcooled liquid VP: 1.6E-006 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):  10.54
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.761 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -6.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.9920
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5997  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5470
   Biowin6 (MITI Non-Linear Model):   0.2792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1473
 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):  0.000213 Pa (1.6E-006 mm Hg)
  Log Koa (Koawin est  ): 9.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0141 
       Octanol/air (Koa) model:  0.00114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.337 
       Mackay model           :  0.529 
       Octanol/air (Koa) model:  0.0832 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.1662 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2213
      Log Koc:  3.345 

 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 = 2.040 (BCF = 109.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+004  hours   (2218 days)
    Half-Life from Model Lake : 5.808E+005  hours   (2.42E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0452          1.31         1000       
   Water     16.6            900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  1.38            8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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