ChemSpider 2D Image | 9H-Xanthen-9-ylacetic acid | C15H12O3

9H-Xanthen-9-ylacetic acid

  • Molecular FormulaC15H12O3
  • Average mass240.254 Da
  • Monoisotopic mass240.078644 Da
  • ChemSpider ID728993

More details:

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

1217-58-9 [RN]
2-(9H-xanthen-9-yl)acetic acid
9H-Xanthen-9-ylacetic acid [ACD/IUPAC Name]
9H-Xanthen-9-ylessigsäure [German] [ACD/IUPAC Name]
9H-Xanthene-9-acetic acid [ACD/Index Name]
Acide 9H-xanthén-9-ylacétique [French] [ACD/IUPAC Name]
(9H-xanthen-9-yl)acetic acid
(9H-Xanthen-9-yl)-acetic acid
(9H-XANTHEN-9-YL)-ACETICACID
[1217-58-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01099946 [DBID]
MFCD00197336 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 408.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.6±3.0 kJ/mol
    Flash Point: 156.9±16.4 °C
    Index of Refraction: 1.618
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 4.73
    ACD/KOC (pH 5.5): 29.30
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 47 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 189.3±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.62E-007  (Modified Grain method)
    Subcooled liquid VP: 1.3E-005 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):  3.596
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1379 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 :   4.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.699E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8924
   Biowin2 (Non-Linear Model)     :   0.9554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8999  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8953  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4792
   Biowin6 (MITI Non-Linear Model):   0.4255
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3821
 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):  0.00173 Pa (1.3E-005 mm Hg)
  Log Koa (Koawin est  ): 11.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00173 
       Octanol/air (Koa) model:  0.064 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0588 
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  0.837 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6100 E-12 cm3/molecule-sec
      Half-Life =     0.685 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.222 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3364
      Log Koc:  3.527 

 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: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.931E+006  hours   (8.045E+004 days)
    Half-Life from Model Lake : 2.106E+007  hours   (8.777E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00866         16.4         1000       
   Water     16              360          1000       
   Soil      82.9            720          1000       
   Sediment  1.07            3.24e+003    0          
     Persistence Time: 785 hr

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