ChemSpider 2D Image | Rhamnetin | C16H12O7

Rhamnetin

  • Molecular FormulaC16H12O7
  • Average mass316.262 Da
  • Monoisotopic mass316.058289 Da
  • ChemSpider ID4445008

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Featured data source



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

2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-chromen-4-one [ACD/IUPAC Name]
2-(3,4-Dihydroxyphényl)-3,5-dihydroxy-7-méthoxy-4H-chromén-4-one [French] [ACD/IUPAC Name]
3 3' 4' 5-tetrahydroxy-7-methoxyflavone
3,3',4',5-tetrahydroxy-7-methoxyflavone
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy- [ACD/Index Name]
90-19-7 [RN]
b-Rhamnocitrin
Cyanidenolon-7-methyl Ether 1537
Rhamnetin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

17799_FLUKA [DBID]
AIDS003059 [DBID]
AIDS-003059 [DBID]
BRN 0047741 [DBID]
C.I. 75690 [DBID]
C10176 [DBID]
CCRIS 3792 [DBID]
DivK1c_006559 [DBID]
KBio1_001503 [DBID]
KBio2_001665 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 627.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 239.0±25.0 °C
Index of Refraction: 1.741
Molar Refractivity: 78.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 24.63
ACD/KOC (pH 5.5): 328.84
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 24.09
Polar Surface Area: 116 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 88.3±3.0 dyne/cm
Molar Volume: 193.5±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    MP  (exp database):  295 deg C
    Subcooled liquid VP: 1.18E-011 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):  678.5
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.89 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 :   3.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.115E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -15.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.854
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3738
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7720  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6748
   Biowin6 (MITI Non-Linear Model):   0.4909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6184
 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):  1.57E-009 Pa (1.18E-011 mm Hg)
  Log Koa (Koawin est  ): 17.854
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+003 
       Octanol/air (Koa) model:  1.75E+005 
   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 = 239.8896 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.535 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    :  237.4
      Log Koc:  2.375 

 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 = 0.031 (BCF = 1.073)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.777E+014  hours   (1.157E+013 days)
    Half-Life from Model Lake : 3.029E+015  hours   (1.262E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       2.54e-005       0.76         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0904          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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