ChemSpider 2D Image | 2,2'-{[9-(Hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)}diacetic acid | C17H13NO7

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

  • Molecular FormulaC17H13NO7
  • Average mass343.288 Da
  • Monoisotopic mass343.069214 Da
  • ChemSpider ID2746071

More details:

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

2,2'-{[9-(Hydroxyimino)-9H-fluoren-2,7-diyl]bis(oxy)}diessigsäure [German] [ACD/IUPAC Name]
2,2'-{[9-(Hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)}diacetic acid [ACD/IUPAC Name]
Acetic acid, 2,2'-[[9-(hydroxyimino)-9H-fluorene-2,7-diyl]bis(oxy)]bis- [ACD/Index Name]
Acide 2,2'-{[9-(hydroxyimino)-9H-fluorène-2,7-diyl]bis(oxy)}diacétique [French] [ACD/IUPAC Name]
{[7-(carboxymethoxy)-9-(hydroxyimino)fluoren-2-yl]oxy}acetic acid
2-[7-(CARBOXYMETHYLOXY)-9-HYDROXYIMINOFLUOREN-2-YL]OXYACETIC ACID
2-{[(9E)-7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid
2-{[7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid
3A3
ChemDiv compound 5

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

ChemDiv1_019497 [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: 681.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.1±31.5 °C
Index of Refraction: 1.664
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): -2.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 126 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 224.8±7.0 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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-015  (Modified Grain method)
    Subcooled liquid VP: 6.97E-013 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):  44.57
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.584E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9933
   Biowin2 (Non-Linear Model)     :   0.9805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0535  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2778  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5918
   Biowin6 (MITI Non-Linear Model):   0.2910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0451
 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):  9.29E-011 Pa (6.97E-013 mm Hg)
  Log Koa (Koawin est  ): 19.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.23E+004 
       Octanol/air (Koa) model:  3.23E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2770 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9152
      Log Koc:  3.961 

 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: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+016  hours   (4.631E+014 days)
    Half-Life from Model Lake : 1.213E+017  hours   (5.052E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       4.2e-006        3.32         1000       
   Water     26.2            360          1000       
   Soil      73.7            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 677 hr

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