ChemSpider 2D Image | 3 hydroxycoumarin | C9H6O3

3 hydroxycoumarin

  • Molecular FormulaC9H6O3
  • Average mass162.142 Da
  • Monoisotopic mass162.031693 Da
  • ChemSpider ID13061

More details:

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

3 hydroxycoumarin
213-355-3 [EINECS]
2H-1-Benzopyran-2-one, 3-hydroxy- [ACD/Index Name]
3-Hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-Hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-hydroxychromone
3-hydroxy-coumarin
3-HYDROXYCOUMARIN
5818-89-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

642673_ALDRICH [DBID]
AN-829/40355682 [DBID]
BRN 0128032 [DBID]
DivK1c_006956 [DBID]
KBio1_001900 [DBID]
KBio2_000956 [DBID]
KBio2_003524 [DBID]
KBio2_006092 [DBID]
KBio3_002334 [DBID]
KBioGR_002132 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      White crystalline powder Indofine [020505] , [CS-353]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 369.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 174.7±20.7 °C
Index of Refraction: 1.660
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.43
ACD/KOC (pH 5.5): 116.73
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 102.18
Polar Surface Area: 47 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 65.6±3.0 dyne/cm
Molar Volume: 112.1±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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-007  (Modified Grain method)
    MP  (exp database):  154 deg C
    Subcooled liquid VP: 5.53E-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):  1.949e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  762.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.923E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -3.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.084
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0033
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9722  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7737
   Biowin6 (MITI Non-Linear Model):   0.8586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6855
 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):  0.000737 Pa (5.53E-006 mm Hg)
  Log Koa (Koawin est  ): 4.084
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00407 
       Octanol/air (Koa) model:  2.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  2.38E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4456 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.956 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
   Fraction sorbed to airborne particulates (phi): 0.187 (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 = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      87.99  hours   (3.666 days)
    Half-Life from Model Lake :       1067  hours   (44.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.696           4.93         1000       
   Water     45.5            360          1000       
   Soil      53.8            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 345 hr

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