ChemSpider 2D Image | lawsone | C10H6O3

lawsone

  • Molecular FormulaC10H6O3
  • Average mass174.153 Da
  • Monoisotopic mass174.031693 Da
  • ChemSpider ID10430995

More details:



Featured data source



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

1,4-Naphthalenedione, 2-hydroxy- [ACD/Index Name]
201-496-3 [EINECS]
2-Hydroxy-1,4-naphthochinon [German] [ACD/IUPAC Name]
2-Hydroxy-1,4-naphthochinone
2-Hydroxy-1,4-naphthoquinone [ACD/IUPAC Name]
2-Hydroxy-1,4-naphtoquinone [French] [ACD/IUPAC Name]
2-Hydroxy-1,4-napthoquinone
2-hydroxynaphthalene-1,4-dione
83-72-7 [RN]
C.I. Natural Orange 6
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TLH4A6LV1W [DBID]
C.I. 75480 [DBID]
CCRIS 4693 [DBID]
H46805_SIAL [DBID]
NSC 27285 [DBID]
NSC 8625 [DBID]
UNII:TLH4A6LV1W [DBID]
UNII-TLH4A6LV1W [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow powder Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-29564]
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-MUS LD50 100 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-29564]
      20/21/36/37/39 Novochemy [NC-29564]
      22-36-68 Alfa Aesar A11880
      26-36/37 Alfa Aesar A11880
      GHS07; GHS09 Novochemy [NC-29564]
      H332; H403 Novochemy [NC-29564]
      H341-H302-H319 Alfa Aesar A11880
      P280-P281-P305+P351+P338-P301+P312-P405-P501a Alfa Aesar A11880
      P309+P311; P211; P242 Novochemy [NC-29564]
      R52/53 Novochemy [NC-29564]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A11880
      Warning Novochemy [NC-29564]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A11880
    • Chemical Class:

      1,4-Naphthoquinone carrying a hydroxy function at C-2. It is obtained from the leaves of Lawsonia inermis. ChEBI CHEBI:44401
      quinone Microsource [01502250]
    • Drug Status:

      undetermined activity Microsource [01502250]
    • Compound Source:

      Isol. from Lawsonia spp., henna and seeds of Lomatia ferruginea. Also from Impatiens spp. Zerenex Molecular [ZBioX-0227]
      Lawsonia spp. Microsource [01502250]
    • Bio Activity:

      Antineoplastic; Zerenex Molecular [ZBioX-0227]
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 339.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 173.6±24.4 °C
Index of Refraction: 1.681
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): -0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.54
ACD/LogD (pH 7.4): -1.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 73.2±3.0 dyne/cm
Molar Volume: 117.5±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) =  0.78
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-008  (Modified Grain method)
    MP  (exp database):  195.5 dec deg C
    Subcooled liquid VP: 3.22E-006 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):  3895
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Quinone/Hydroquinone
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.053E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -7.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8370
   Biowin2 (Non-Linear Model)     :   0.6786
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9293  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6297
   Biowin6 (MITI Non-Linear Model):   0.6633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2702
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000429 Pa (3.22E-006 mm Hg)
  Log Koa (Koawin est  ): 8.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00699 
       Octanol/air (Koa) model:  5.9E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.202 
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  0.0047 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5345 E-12 cm3/molecule-sec
      Half-Life =     0.927 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.128 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.28 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = -0.477 (BCF = 0.3331)
       log Kow used: 1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  2.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+005  hours   (1.319E+004 days)
    Half-Life from Model Lake : 3.455E+006  hours   (1.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.135           19.5         1000       
   Water     31.2            360          1000       
   Soil      68.6            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 612 hr




                    

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