ChemSpider 2D Image | (8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid | C14H11ClO5

(8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid

  • Molecular FormulaC14H11ClO5
  • Average mass294.687 Da
  • Monoisotopic mass294.029510 Da
  • ChemSpider ID1463368

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

(8-Chloro-4-oxo-1,2,3,4-tetrahydro-cyclopenta[c]chromen-7-yloxy)-acetic acid
[(8-Chlor-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]essigsäure [German] [ACD/IUPAC Name]
[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]acetic acid [ACD/IUPAC Name]
2-((8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy)acetic acid
326102-27-6 [RN]
Acetic acid, 2-[(8-chloro-1,2,3,4-tetrahydro-4-oxobenzo[b]cyclopenta[d]pyran-7-yl)oxy]- [ACD/Index Name]
Acide [(8-chloro-4-oxo-1,2,3,4-tétrahydrocyclopenta[c]chromén-7-yl)oxy]acétique [French] [ACD/IUPAC Name]
({8-CHLORO-4-OXO-1H,2H,3H-CYCLOPENTA[C]CHROMEN-7-YL}OXY)ACETIC ACID
[(8-Chloro-4-oxo-1,2,3,4-tetrahydrobenzo[b]cyclopenta[d]pyran-7-yl)oxy]acetic acid
[(8-Chloro-4-oxo-1,2,3,4-tetrahydrocyclopenta-[c]chromen-7-yl)oxy]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12888973 [DBID]
BAS 00872497 [DBID]
ChemDiv3_001482 [DBID]
EU-0039208 [DBID]
UNM000000561101 [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: 543.0±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: 282.2±30.1 °C
    Index of Refraction: 1.645
    Molar Refractivity: 69.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.52
    ACD/LogD (pH 7.4): -0.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 67.3±5.0 dyne/cm
    Molar Volume: 190.9±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.61E-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):  188.1
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -9.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8036
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7880  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9489  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6868
   Biowin6 (MITI Non-Linear Model):   0.5205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4455
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.48E-005 Pa (2.61E-007 mm Hg)
  Log Koa (Koawin est  ): 11.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0862 
       Octanol/air (Koa) model:  0.108 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.757 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.2557 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.041 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
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.9
      Log Koc:  1.825 

 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: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.351E+007  hours   (1.813E+006 days)
    Half-Life from Model Lake : 4.746E+008  hours   (1.978E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00123         0.0255       1000       
   Water     22              360          1000       
   Soil      77.8            720          1000       
   Sediment  0.187           3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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