ChemSpider 2D Image | 4-Methylesculetin | C10H8O4

4-Methylesculetin

  • Molecular FormulaC10H8O4
  • Average mass192.168 Da
  • Monoisotopic mass192.042252 Da
  • ChemSpider ID4477791

More details:






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

4-Methylesculetin
132H8N0A91
208-470-0 [EINECS]
2H-1-Benzopyran-2-one, 6,7-dihydroxy-4-methyl- [ACD/Index Name]
4-Methyl-6,7-dihydroxycoumarin
529-84-0 [RN]
6,7-Dihydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dihydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Dihydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
UNII:132H8N0A91
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

119903_ALDRICH [DBID]
37705_FLUKA [DBID]
AI3-18220 [DBID]
AIDS122800 [DBID]
AIDS-122800 [DBID]
BRN 0162550 [DBID]
DivK1c_006591 [DBID]
EU-0066858 [DBID]
KBio1_001535 [DBID]
KBio2_001509 [DBID]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 455.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 190.8±22.2 °C
Index of Refraction: 1.652
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.08
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.22
ACD/KOC (pH 5.5): 288.36
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 13.90
ACD/KOC (pH 7.4): 208.54
Polar Surface Area: 67 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 63.5±3.0 dyne/cm
Molar Volume: 131.9±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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-009  (Modified Grain method)
    MP  (exp database):  274-276 deg C
    Subcooled liquid VP: 1.77E-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):  2.097e+004
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.417
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0619
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6357
   Biowin6 (MITI Non-Linear Model):   0.6658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8254
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.417
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.641 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.0774 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.418 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  646.9
      Log Koc:  2.811 

 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 = 0.147 (BCF = 1.402)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.878E+009  hours   (2.866E+008 days)
    Half-Life from Model Lake : 7.503E+010  hours   (3.126E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.56e-005       1.42         1000       
   Water     33.7            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr




                    

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