ChemSpider 2D Image | 2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-furoate | C18H13ClO5

2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-furoate

  • Molecular FormulaC18H13ClO5
  • Average mass344.746 Da
  • Monoisotopic mass344.045166 Da
  • ChemSpider ID615238

More details:

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

2-Chlor-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl-2-furoat [German] [ACD/IUPAC Name]
2-Chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl 2-furoate [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-chloro-7,8,9,10-tetrahydro-6-oxo-6H-dibenzo[b,d]pyran-3-yl ester [ACD/Index Name]
2-Furoate de 2-chloro-6-oxo-7,8,9,10-tétrahydro-6H-benzo[c]chromén-3-yle [French] [ACD/IUPAC Name]
(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) furan-2-carboxylate
2-chloro-6-oxo-7,8,9,10-tetrahydro-6H-benzo[c]chromen-3-yl furan-2-carboxylate
2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[2,1-c]chromen-3-yl furan-2-carboxylate
405916-33-8 [RN]
4-chloro-9-oxo-8-oxatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraen-5-yl furan-2-carboxylate
furan-2-carboxylic acid (2-chloro-6-keto-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000110398 [DBID]
SMR000106328 [DBID]
ZINC00090986 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 570.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.0±30.1 °C
    Index of Refraction: 1.642
    Molar Refractivity: 84.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2262.26
    ACD/KOC (pH 5.5): 8765.54
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2262.26
    ACD/KOC (pH 7.4): 8765.54
    Polar Surface Area: 66 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 61.7±5.0 dyne/cm
    Molar Volume: 235.1±5.0 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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-009  (Modified Grain method)
    Subcooled liquid VP: 1.61E-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):  0.7357
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -6.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7494
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5001
   Biowin6 (MITI Non-Linear Model):   0.2302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1797
 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):  2.15E-005 Pa (1.61E-007 mm Hg)
  Log Koa (Koawin est  ): 10.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.835 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.7389 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.03E+004
      Log Koc:  4.013 

 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 = 2.868 (BCF = 737.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.646E+004  hours   (1936 days)
    Half-Life from Model Lake :  5.07E+005  hours   (2.112E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000999        0.0254       1000       
   Water     14.6            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  14.7            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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