ChemSpider 2D Image | (9-Oxo-9H-xanthen-4-yl)acetic acid | C15H10O4

(9-Oxo-9H-xanthen-4-yl)acetic acid

  • Molecular FormulaC15H10O4
  • Average mass254.238 Da
  • Monoisotopic mass254.057907 Da
  • ChemSpider ID142175

More details:

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

(9-Oxo-9H-xanthen-4-yl)acetic acid [ACD/IUPAC Name]
(9-Oxo-9H-xanthen-4-yl)essigsäure [German] [ACD/IUPAC Name]
9H-Xanthene-4-acetic acid, 9-oxo- [ACD/Index Name]
Acide (9-oxo-9H-xanthén-4-yl)acétique [French] [ACD/IUPAC Name]
(9-Oxo-9H-xanthen-4-yl)-acetic acid
(9-OXOXANTHEN-4-YL)ACETIC ACID
2-(9-Oxo-9H-xanthen-4-yl)acetic acid
35614-21-2 [RN]
403-39-4 [RN]
acetic acid, 9-oxo-9H-xanthen-4-yl-
More...

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

AIDS073415 [DBID]
AIDS-073415 [DBID]
NCI60_027674 [DBID]
NSC677590 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 502.7±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 197.0±20.6 °C
Index of Refraction: 1.658
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 5.23
ACD/KOC (pH 5.5): 47.91
ACD/LogD (pH 7.4): -0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 63.2±3.0 dyne/cm
Molar Volume: 181.1±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-008  (Modified Grain method)
    Subcooled liquid VP: 1.72E-006 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):  6.849
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6821 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 :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.100E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8926
   Biowin2 (Non-Linear Model)     :   0.9179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8465  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8529  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4517
   Biowin6 (MITI Non-Linear Model):   0.3085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0192
 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):  0.000229 Pa (1.72E-006 mm Hg)
  Log Koa (Koawin est  ): 13.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0131 
       Octanol/air (Koa) model:  7.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.321 
       Mackay model           :  0.511 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3318 E-12 cm3/molecule-sec
      Half-Life =     1.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.423 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  314.5
      Log Koc:  2.498 

 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: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.909E+008  hours   (2.462E+007 days)
    Half-Life from Model Lake : 6.446E+009  hours   (2.686E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       4.49e-005       24.8         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.469           3.24e+003    0          
     Persistence Time: 781 hr

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