ChemSpider 2D Image | Limocitrin | C17H14O8

Limocitrin

  • Molecular FormulaC17H14O8
  • Average mass346.288 Da
  • Monoisotopic mass346.068878 Da
  • ChemSpider ID4590163

More details:

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

3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
3,5,7-Trihydroxy-2-(4-hydroxy-3-méthoxyphényl)-8-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
489-33-8 [RN]
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy- [ACD/Index Name]
Limocitrin
3,4',5,7-Tetrahydroxy 3',8-dimethoxyflavone
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-4H-1-benzopyran-4-one, 9CI
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxychromen-4-one
More...

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

DivK1c_006679 [DBID]
KBio1_001623 [DBID]
SpecPlus_000583 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 621.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 231.4±25.0 °C
Index of Refraction: 1.708
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.61
ACD/KOC (pH 5.5): 183.31
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.95
Polar Surface Area: 126 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 80.6±3.0 dyne/cm
Molar Volume: 217.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 2.18E-012 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):  275.7
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -17.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4914
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8058  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7729
   Biowin6 (MITI Non-Linear Model):   0.5790
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8123
 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):  2.91E-010 Pa (2.18E-012 mm Hg)
  Log Koa (Koawin est  ): 18.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E+004 
       Octanol/air (Koa) model:  1.1E+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 = 240.7192 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  774.2
      Log Koc:  2.889 

 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 = -0.301 (BCF = 0.4998)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.908E+015  hours   (2.045E+014 days)
    Half-Life from Model Lake : 5.354E+016  hours   (2.231E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       1.62e-006       0.758        1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

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