ChemSpider 2D Image | Swertianin | C14H10O6

Swertianin

  • Molecular FormulaC14H10O6
  • Average mass274.226 Da
  • Monoisotopic mass274.047729 Da
  • ChemSpider ID4444980

More details:






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

1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-on [German] [ACD/IUPAC Name]
1,2,8-Trihydroxy-6-methoxy-9H-xanthen-9-one [ACD/IUPAC Name]
1,2,8-Trihydroxy-6-méthoxy-9H-xanthén-9-one [French] [ACD/IUPAC Name]
1,2,8-Trihydroxy-6-methoxyxanthone
20882-75-1 [RN]
9H-Xanthen-9-one, 1,2,8-trihydroxy-6-methoxy- [ACD/Index Name]
Swertianin
[20882-75-1]
1,2,8-trihydroxy-6-methoxy-9-xanthenone
1,2,8-trihydroxy-6-methoxyxanthen-9-one
More...

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

890WXQ4KC0 [DBID]
BRN 1351024 [DBID]
C10092 [DBID]
NSC 289490 [DBID]
NSC289490 [DBID]
UNII:890WXQ4KC0 [DBID]
UNII-890WXQ4KC0 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 576.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 226.7±23.6 °C
Index of Refraction: 1.714
Molar Refractivity: 67.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 55.50
ACD/KOC (pH 5.5): 585.88
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 16.30
Polar Surface Area: 96 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 78.2±3.0 dyne/cm
Molar Volume: 172.9±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) =  4.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 7.36E-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):  1.819
       log Kow used: 4.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.653 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -12.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2351
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7032  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6305
   Biowin6 (MITI Non-Linear Model):   0.5132
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5811
 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):  9.81E-007 Pa (7.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06 
       Octanol/air (Koa) model:  3.23E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.2496 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6263
      Log Koc:  3.797 

 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 = 1.569 (BCF = 37.04)
       log Kow used: 4.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.753E+010  hours   (1.98E+009 days)
    Half-Life from Model Lake : 5.185E+011  hours   (2.16E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              31.92  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    31.59  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       2.31e-005       1.28         1000       
   Water     10.9            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  2.82            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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