ChemSpider 2D Image | Lucidin | C15H10O5

Lucidin

  • Molecular FormulaC15H10O5
  • Average mass270.237 Da
  • Monoisotopic mass270.052826 Da
  • ChemSpider ID9757

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

Lucidin
1,3-Dihydroxy-2-(hydroxymethyl)-9,10-anthrachinon [German] [ACD/IUPAC Name]
1,3-Dihydroxy-2-(hydroxymethyl)-9,10-anthraquinone [ACD/IUPAC Name]
1,3-Dihydroxy-2-(hydroxyméthyl)-9,10-anthraquinone [French] [ACD/IUPAC Name]
478-08-0 [RN]
9,10-Anthracenedione, 1,3-dihydroxy-2-(hydroxymethyl)- [ACD/Index Name]
[478-08-0]
1,3-Dihydroxy 2-(hydroxymethyl)anthraquinone
1,3-DIHYDROXY-2-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE
1,3-dihydroxy-2-(hydroxymethyl)anthracene-9,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

60Q5564O9D [DBID]
BRN 1888954 [DBID]
C10369 [DBID]
CCRIS 1642 [DBID]
HSDB 7146 [DBID]
NSC 30546 [DBID]
NSC30546 [DBID]
UNII:60Q5564O9D [DBID]
UNII-60Q5564O9D [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Lucidin (NSC 30546) is a natural component of Rubia tinctorum L. MedChem Express http://www.medchemexpress.com/h-1152-dihydrochloride.html, HY-15733
      Lucidin (NSC 30546) is a natural component of Rubia tinctorum L. lucidin is mutagenic in bacteria and mammalian cells.;IC50 Value:;Target: ;In vitro: Lucidin was mutagenic in five Salmonella typhimurium strains without metabolic activation, but the mutagenicity was increased after addition of rat liver S9 mix. In V79 cells, lucidin was mutagenic at the hypoxanthine-guanine phosphoribosyl transferase gene locus and active at inducing DNA single-strand breaks and DNA-protein cross-links as assayed by the alkaline elution method. Lucidin also induced DNA repair synthesis in primary rat hepatocytes and transformed C3H/M2-mouse fibroblasts in culture [1]. HPLC analysis of 32P-labelled DNA adducts revealed a peak co-migrating with an adduct obtained after in vitro treatment of deoxyguanosine-3'-phosphate with lucidin [2].;In vivo: Dose-dependent increases in benign and malignant tumour formation were observed in the liver and kidneys of treated animals. 32P-post-labelling analysis showe MedChem Express HY-15733
      Others MedChem Express HY-15733

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

Density: 1.6±0.1 g/cm3
Boiling Point: 585.0±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 321.6±20.8 °C
Index of Refraction: 1.746
Molar Refractivity: 68.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 74.66
ACD/KOC (pH 5.5): 749.96
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 12.28
ACD/KOC (pH 7.4): 123.34
Polar Surface Area: 95 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 88.5±3.0 dyne/cm
Molar Volume: 169.7±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.98E-012  (Modified Grain method)
    Subcooled liquid VP: 4.24E-010 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):  211.1
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5018.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.388E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -16.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.385
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0229
   Biowin2 (Non-Linear Model)     :   0.7686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8297  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6222  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4186
   Biowin6 (MITI Non-Linear Model):   0.2401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (Koawin est  ): 18.385
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  5.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6890 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  49.06
      Log Koc:  1.691 

 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 = -0.463 (BCF = 0.3447)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.5E+014  hours   (2.292E+013 days)
    Half-Life from Model Lake :     6E+015  hours   (2.5E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       9.3e-008        1.26         1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.0969          3.24e+003    0          
     Persistence Time: 733 hr




                    

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