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ChemSpider 2D Image | Maclurin | C13H10O6

Maclurin

  • Molecular FormulaC13H10O6
  • Average mass262.215 Da
  • Monoisotopic mass262.047729 Da
  • ChemSpider ID61520

More details:

Featured data source
The Merck Index Online

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

(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanon [German] [ACD/IUPAC Name]
(3,4-Dihydroxyphenyl)(2,4,6-trihydroxyphenyl)methanone [ACD/IUPAC Name]
(3,4-Dihydroxyphényl)(2,4,6-trihydroxyphényl)méthanone [French] [ACD/IUPAC Name]
208-268-2 [EINECS]
27KFF3PMTU
519-34-6 [RN]
C.I. Natural Yellow 11
C.I. Natural Yellow 11 (VAN)
Kino-yellow
Laguncurin
More...

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

C.I. 75240 [DBID]
C09951 [DBID]
MFCD00016438 [DBID]
NSC 83240 [DBID]
NSC83240 [DBID]
  • Experimental Physico-chemical Properties

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

Density: 1.6±0.1 g/cm3
Boiling Point: 551.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 301.2±26.6 °C
Index of Refraction: 1.756
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.06
ACD/KOC (pH 5.5): 360.88
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 31.57
Polar Surface Area: 118 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 97.6±3.0 dyne/cm
Molar Volume: 159.7±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-011  (Modified Grain method)
    MP  (exp database):  222.5 deg C
    Subcooled liquid VP: 2.37E-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):  834.5
       log Kow used: 2.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5000 mg/L (14 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7907.8 mg/L
    Wat Sol (Exper. database match) =  5000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.566E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -17.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2086
   Biowin2 (Non-Linear Model)     :   0.9669
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8791  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4120
   Biowin6 (MITI Non-Linear Model):   0.2372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3707
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 20.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  3.19E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.277E+004
      Log Koc:  4.106 

 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 = 0.231 (BCF = 1.702)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.528E+016  hours   (1.053E+015 days)
    Half-Life from Model Lake : 2.758E+017  hours   (1.149E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       5.94e-010       1.28         1000       
   Water     20              360          1000       
   Soil      79.9            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 739 hr

Click to predict properties on the Chemicalize site


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