ChemSpider 2D Image | 5,7-DIHYDROXYCOUMARIN | C9H6O4

5,7-DIHYDROXYCOUMARIN

  • Molecular FormulaC9H6O4
  • Average mass178.141 Da
  • Monoisotopic mass178.026611 Da
  • ChemSpider ID4482173

More details:






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

2732-18-5 [RN]
2H-1-Benzopyran-2-one, 5,7-dihydroxy- [ACD/Index Name]
5,7-Dihydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2H-chromen-2-one [ACD/IUPAC Name]
5,7-Dihydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7-DIHYDROXYCOUMARIN
"5,7-DIHYDROXYCHROMEN-2-ONE"
[2732-18-5] [RN]
2-(2-(Propan-2-ylidene)hydrazinyl)isonicotinic acid
31721-94-5 [RN]
More...

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

CCRIS 4693 [DBID]
NSC108415 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 506.4±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.6±3.0 kJ/mol
    Flash Point: 216.9±15.0 °C
    Index of Refraction: 1.689
    Molar Refractivity: 43.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.86
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 3.48
    ACD/KOC (pH 5.5): 84.26
    ACD/LogD (pH 7.4): 0.52
    ACD/BCF (pH 7.4): 1.10
    ACD/KOC (pH 7.4): 26.56
    Polar Surface Area: 67 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 75.6±3.0 dyne/cm
    Molar Volume: 114.0±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) =  0.55
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  367.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  138.13  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.54E-007  (Modified Grain method)
        Subcooled liquid VP: 3.5E-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):  7.213e+004
           log Kow used: 0.55 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3763e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.52E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.254E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.55  (KowWin est)
      Log Kaw used:  -11.512  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.062
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0685
       Biowin2 (Non-Linear Model)     :   0.9983
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0585  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8991  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6832
       Biowin6 (MITI Non-Linear Model):   0.7508
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8315
     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):  0.000467 Pa (3.5E-006 mm Hg)
      Log Koa (Koawin est  ): 12.062
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00643 
           Octanol/air (Koa) model:  0.283 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.188 
           Mackay model           :  0.34 
           Octanol/air (Koa) model:  0.958 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 211.5600 E-12 cm3/molecule-sec
          Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.607 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
          Half-Life =     0.546 Days (at 7E11 mol/cm3)
          Half-Life =     13.097 Hrs
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.264 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  391.3
          Log Koc:  2.592 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.55 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.52E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.039E+010  hours   (4.33E+008 days)
        Half-Life from Model Lake : 1.134E+011  hours   (4.724E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       2.2e-006        1.11         1000       
       Water     37.2            360          1000       
       Soil      62.7            720          1000       
       Sediment  0.0704          3.24e+003    0          
         Persistence Time: 591 hr
    
    
    
    
                        

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