ChemSpider 2D Image | XANTHANOIC ACID | C14H10O3

XANTHANOIC ACID

  • Molecular FormulaC14H10O3
  • Average mass226.227 Da
  • Monoisotopic mass226.062988 Da
  • ChemSpider ID59159

More details:

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

201-394-9 [EINECS]
82-07-5 [RN]
9H-Xanthen-9-carbonsäure [German] [ACD/IUPAC Name]
9H-Xanthene-9-carboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
Acide 9H-xanthène-9-carboxylique [French] [ACD/IUPAC Name]
XANTHANOIC ACID
Xanthene-9-carboxylic acid
XANTHENECARBOXYLIC ACID
[82-07-5] [RN]
201-394-9MFCD00005059
More...

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

63A81F6A8V [DBID]
MFCD00005059 [DBID]
Maybridge1_006340 [DBID]
NSC 66208 [DBID]
NSC66208 [DBID]
UNII:63A81F6A8V [DBID]
UNII-63A81F6A8V [DBID]
X406_ALDRICH [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: 391.3±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 153.1±21.1 °C
Index of Refraction: 1.646
Molar Refractivity: 61.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.90
ACD/KOC (pH 5.5): 55.75
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 169.4±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) =  3.36
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-007  (Modified Grain method)
    MP  (exp database):  217 dec deg C
    Subcooled liquid VP: 2.49E-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):  76.59
       log Kow used: 2.23 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.418 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 :   3.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -7.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8991
   Biowin2 (Non-Linear Model)     :   0.9632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9155  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.4196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3561
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 10.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  0.00288 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  0.187 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8171 E-12 cm3/molecule-sec
      Half-Life =     0.774 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1862
      Log Koc:  3.270 

 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: 2.23 (expkow database)

 Volatilization from Water:
    Henry LC:  3.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.488E+006  hours   (1.037E+005 days)
    Half-Life from Model Lake : 2.714E+007  hours   (1.131E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.00852         18.6         1000       
   Water     20.6            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.0962          3.24e+003    0          
     Persistence Time: 730 hr

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