ChemSpider 2D Image | 2,2'-[(9-Oxo-9H-fluorene-2,7-diyl)bis(oxy)]diacetic acid | C17H12O7

2,2'-[(9-Oxo-9H-fluorene-2,7-diyl)bis(oxy)]diacetic acid

  • Molecular FormulaC17H12O7
  • Average mass328.273 Da
  • Monoisotopic mass328.058289 Da
  • ChemSpider ID670618

More details:

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

2,2'-[(9-Oxo-9H-fluoren-2,7-diyl)bis(oxy)]diessigsäure [German] [ACD/IUPAC Name]
2,2'-[(9-Oxo-9H-fluorene-2,7-diyl)bis(oxy)]diacetic acid [ACD/IUPAC Name]
Acetic acid, 2,2'-[(9-oxo-9H-fluorene-2,7-diyl)bis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-[(9-oxo-9H-fluorène-2,7-diyl)bis(oxy)]diacétique [French] [ACD/IUPAC Name]
{[7-(CARBOXYMETHOXY)-9-OXOFLUOREN-2-YL]OXY}ACETIC ACID
2-{[7-(CARBOXYMETHOXY)-9-OXO-9H-FLUOREN-2-YL]OXY}ACETIC ACID

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

ChemDiv2_000023 [DBID]
EU-0001131 [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: 642.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 242.0±23.6 °C
Index of Refraction: 1.663
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -2.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 110 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 215.1±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-009 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):  64.78
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8957 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.668E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -15.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0073
   Biowin2 (Non-Linear Model)     :   0.9753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0642  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2773  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7542
   Biowin6 (MITI Non-Linear Model):   0.5930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6532
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  3.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.5367 E-12 cm3/molecule-sec
      Half-Life =     0.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.8
      Log Koc:  2.428 

 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: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.615E+014  hours   (6.728E+012 days)
    Half-Life from Model Lake : 1.761E+015  hours   (7.339E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       9.16e-008       11.4         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 667 hr

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