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Search term: MQLACMBJVPINKE (Found by InChIKey (skeleton match))
ChemSpider 2D Image | HMBA | C22H16O3

HMBA

  • Molecular FormulaC22H16O3
  • Average mass328.361 Da
  • Monoisotopic mass328.109955 Da
  • ChemSpider ID8301319

More details:

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

10-(3-Hydroxy-4-methoxybenzyliden)-9(10H)-anthracenon [German] [ACD/IUPAC Name]
10-(3-Hydroxy-4-methoxybenzylidene)-9(10H)-anthracenone [ACD/IUPAC Name]
10-(3-Hydroxy-4-méthoxybenzylidène)-9(10H)-anthracénone [French] [ACD/IUPAC Name]
10-(3-hydroxy-4-methoxybenzylidene)anthracen-9(10H)-one
10-[(3-hydroxy-4-methoxybenzylidene)]-9(10H)-anthracenone
564468-51-5 [RN]
9(10H)-Anthracenone, 10-[(3-hydroxy-4-methoxyphenyl)methylene]- [ACD/Index Name]
HMBA
MFCD06411568
10-[(3-Hydroxy-4-methoxybenzylidene)]-9(10H)-anthracenome
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

H4663_SIGMA [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 524.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 188.8±23.6 °C
Index of Refraction: 1.700
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1208.23
ACD/KOC (pH 5.5): 5594.86
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1198.91
ACD/KOC (pH 7.4): 5551.71
Polar Surface Area: 47 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 252.8±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-011  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  0.07288
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.875E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -11.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8458
   Biowin2 (Non-Linear Model)     :   0.7407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4493  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4999
 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):  1.1E-006 Pa (8.27E-009 mm Hg)
  Log Koa (Koawin est  ): 16.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72 
       Octanol/air (Koa) model:  4.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3149 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   302.399994 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.457 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.629E+005
      Log Koc:  5.212 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+010  hours   (7.922E+008 days)
    Half-Life from Model Lake : 2.074E+011  hours   (8.642E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       5.42e-005       0.0873       1000       
   Water     9.74            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.59            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

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