ChemSpider 2D Image | Moracin M | C14H10O4

Moracin M

  • Molecular FormulaC14H10O4
  • Average mass242.227 Da
  • Monoisotopic mass242.057907 Da
  • ChemSpider ID161549

More details:






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

1,3-Benzenediol, 5-(6-hydroxy-2-benzofuranyl)- [ACD/Index Name]
5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzenediol [ACD/IUPAC Name]
5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzènediol [French] [ACD/IUPAC Name]
5-(6-Hydroxy-1-benzofuran-2-yl)-1,3-benzoldiol [German] [ACD/IUPAC Name]
5-(6-Hydroxy-1-benzofuran-2-yl)benzene-1,3-diol
5-(6-Hydroxy-benzofuran-2-yl)-benzene-1,3-diol
56317-21-6 [RN]
L9FI83128D
Moracin M [Wiki]
Veraphenol
More...

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

AIDS095913 [DBID]
AIDS-095913 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 369.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 177.1±22.3 °C
Index of Refraction: 1.730
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 30.98
ACD/KOC (pH 5.5): 406.34
ACD/LogD (pH 7.4): 2.25
ACD/BCF (pH 7.4): 29.68
ACD/KOC (pH 7.4): 389.33
Polar Surface Area: 74 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 70.4±3.0 dyne/cm
Molar Volume: 166.9±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.92E-010  (Modified Grain method)
    Subcooled liquid VP: 3.2E-008 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):  356.9
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  311.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.180E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -14.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9797
   Biowin2 (Non-Linear Model)     :   0.9084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8330  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.1033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4102
 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):  4.27E-006 Pa (3.2E-008 mm Hg)
  Log Koa (Koawin est  ): 17.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.703 
       Octanol/air (Koa) model:  9.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 342.9607 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.455 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.599E+005
      Log Koc:  5.204 

 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 = 1.504 (BCF = 31.9)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.007E+013  hours   (8.363E+011 days)
    Half-Life from Model Lake :  2.19E+014  hours   (9.123E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       2.84e-008       0.749        1000       
   Water     17.2            360          1000       
   Soil      82.6            720          1000       
   Sediment  0.222           3.24e+003    0          
     Persistence Time: 770 hr




                    

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