ChemSpider 2D Image | Apigenin | C15H10O5

Apigenin

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID4444100

More details:



Featured data source



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

208-292-3 [EINECS]
4',5,7-Trihydroxyflavone
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)- [ACD/Index Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-(4-hydroxyphényl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
520-36-5 [RN]
Apigenin [Wiki]
apigenina [Portuguese]
More...

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

LY 080400 [DBID]
10798_FLUKA [DBID]
A3145_SIGMA [DBID]
AIDS001401 [DBID]
AIDS-001401 [DBID]
Bio1_000376 [DBID]
Bio1_000865 [DBID]
Bio1_001354 [DBID]
BRN 0262620 [DBID]
C01477 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar L15041
      36/37/38 Alfa Aesar L15041
      36/37/38 LKT Labs [A6234]
      GHS07 Biosynth Q-100586
      H315 H319 H335 LKT Labs [A6234]
      H315; H319; H335 Biosynth Q-100586
      H315-H319-H335 Alfa Aesar L15041
      IRRITANT Alfa Aesar L15041
      Irritant SynQuest 2H20-1-X4, 64763
      None LKT Labs [A6234]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100586
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L15041
      Warning Alfa Aesar L15041
      Warning Biosynth Q-100586
      Xi Abblis Chemicals AB1011450
      Xi LKT Labs [A6234]
    • Chemical Class:

      flavone Microsource [00200846]
    • Drug Status:

      experimental Microsource [00200846]
    • Compound Source:

      Chiococca brachiata (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI, ChEMBL, Natural Product Updates and The Merck index Online]
      Found free or as glycosides in the stems, roots, leaves, seeds or fruit of a very wide range of plant spp. Found also in some fossil leaf tissues Zerenex Molecular [ZBioX-0467]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ACD/Dictionary, ChEBI, ChEMBL, Natural Product Updates and The Merck index Online]
      parsley seed Microsource [00200846]
    • Bio Activity:

      Shows antineoplastic activity in vitro; Zerenex Molecular [ZBioX-0467]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 555.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 217.1±23.6 °C
Index of Refraction: 1.732
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 37.66
ACD/KOC (pH 5.5): 449.97
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 32.99
Polar Surface Area: 87 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 79.6±3.0 dyne/cm
Molar Volume: 174.6±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) =  2.84
    Log Kow (Exper. database match) =  3.02
       Exper. Ref:  Perrissoud,D & Testa,B (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    MP  (exp database):  347.5 deg C
    Subcooled liquid VP: 6.35E-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):  182.5
       log Kow used: 3.02 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  412.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.591E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (exp database)
  Log Kaw used:  -14.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1051
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6905  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4693
   Biowin6 (MITI Non-Linear Model):   0.2880
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2183
 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):  8.47E-007 Pa (6.35E-009 mm Hg)
  Log Koa (Koawin est  ): 17.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.54 
       Octanol/air (Koa) model:  1.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.8350 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6399
      Log Koc:  3.806 

 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 = 0.785 (BCF = 6.101)
       log Kow used: 3.02 (expkow database)

 Volatilization from Water:
    Henry LC:  5.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.88E+013  hours   (7.833E+011 days)
    Half-Life from Model Lake : 2.051E+014  hours   (8.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       5.4e-006        0.781        1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr




                    

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