ChemSpider 2D Image | (.+/-.)-Mellein | C10H10O3

(±)-Mellein

  • Molecular FormulaC10H10O3
  • Average mass178.185 Da
  • Monoisotopic mass178.062988 Da
  • ChemSpider ID26529

More details:

Featured data source
Natural Product Updates

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

(±)-Mellein
1200-93-7 [RN]
17397-85-2 [RN]
1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl- [ACD/Index Name]
3,4-Dihydro-8-hydroxy-3-methylisocoumarin
480-33-1 [RN]
8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-on [German] [ACD/IUPAC Name]
8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one [ACD/IUPAC Name]
8-Hydroxy-3-méthyl-3,4-dihydro-1H-isochromén-1-one [French] [ACD/IUPAC Name]
8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 392.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 181.3±20.7 °C
Index of Refraction: 1.571
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.18
ACD/KOC (pH 5.5): 927.88
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 97.85
ACD/KOC (pH 7.4): 924.72
Polar Surface Area: 47 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 142.2±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 6.53E-005 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):  1912
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  430.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-006  atm-m3/mole
   Group Method:   6.74E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -3.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0074
   Biowin2 (Non-Linear Model)     :   0.9976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7908  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5718
   Biowin6 (MITI Non-Linear Model):   0.6087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6405
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 6.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  5.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  4.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.7658 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  399.4
      Log Koc:  2.601 

 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 = 1.147 (BCF = 14.02)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      267.2  hours   (11.13 days)
    Half-Life from Model Lake :       3027  hours   (126.1 days)

 Removal In Wastewater Treatment:
    Total removal:               3.00  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.343           3.18         1000       
   Water     28.1            360          1000       
   Soil      71.4            720          1000       
   Sediment  0.167           3.24e+003    0          
     Persistence Time: 437 hr

Click to predict properties on the Chemicalize site


Advertisement