ChemSpider 2D Image | Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy- | C14H16O5

Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-

  • Molecular FormulaC14H16O5
  • Average mass264.274 Da
  • Monoisotopic mass264.099762 Da
  • ChemSpider ID4524240

More details:






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

2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy- [ACD/Index Name]
6-(2,3-Dihydroxy-3-methylbutyl)-7-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-(2,3-Dihydroxy-3-methylbutyl)-7-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
6-(2,3-Dihydroxy-3-méthylbutyl)-7-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-
2H-1-Benzopyran-2-one, 6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxy-, (S)-
46992-81-8 [RN]
6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxychromen-2-one
7-Demethyl-2',3'-dihydroxydihydrosuberosine
coumarin, 6-(2,3-dihydroxyisopentyl)-7-hydroxy-
More...

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

Density: 1.4±0.1 g/cm3
Boiling Point: 531.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.0±3.0 kJ/mol
Flash Point: 204.8±23.6 °C
Index of Refraction: 1.622
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.02
ACD/KOC (pH 5.5): 76.65
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.47
ACD/KOC (pH 7.4): 62.79
Polar Surface Area: 87 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 64.4±3.0 dyne/cm
Molar Volume: 193.3±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) =  0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-011  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  1.445e+004
       log Kow used: 0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8244e+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 :   3.31E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.675E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (KowWin est)
  Log Kaw used:  -12.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9412
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6847  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4859
   Biowin6 (MITI Non-Linear Model):   0.3420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1025
 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):  3.88E-007 Pa (2.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.73 
       Octanol/air (Koa) model:  12.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9884 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 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): 0.997 (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: 0.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.876E+011  hours   (1.198E+010 days)
    Half-Life from Model Lake : 3.137E+012  hours   (1.307E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.64e-005       2.46         1000       
   Water     42.2            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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