ChemSpider 2D Image | 6,7,8-trimethoxycoumarin | C12H12O5

6,7,8-trimethoxycoumarin

  • Molecular FormulaC12H12O5
  • Average mass236.221 Da
  • Monoisotopic mass236.068466 Da
  • ChemSpider ID2341067

More details:

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

2H-1-Benzopyran-2-one, 6,7,8-trimethoxy- [ACD/Index Name]
6,7,8-trimethoxy-1-benzopyran-2-one
6,7,8-Trimethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7,8-Trimethoxy-2H-chromen-2-one [ACD/IUPAC Name]
6,7,8-Triméthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7,8-trimethoxychromen-2-one
6,7,8-trimethoxycoumarin
6035-49-0 [RN]
[6035-49-0] [RN]
2H-Benzopyran-2-one, 6,7,8-trimethoxy-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DivK1c_006182 [DBID]
KBio1_001126 [DBID]
KBio2_001115 [DBID]
KBio2_003683 [DBID]
KBio2_006251 [DBID]
KBio3_000862 [DBID]
KBioGR_001744 [DBID]
KBioSS_001115 [DBID]
SDCCGMLS-0066335.P001 [DBID]
SPBio_000453 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 408.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 184.3±28.8 °C
    Index of Refraction: 1.545
    Molar Refractivity: 59.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 213.12
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.57
    ACD/KOC (pH 7.4): 213.12
    Polar Surface Area: 54 Å2
    Polarizability: 23.7±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 189.1±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.97E-006  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  3761
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.107E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2050
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6430  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9672  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9606
   Biowin6 (MITI Non-Linear Model):   0.9134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0608
 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):  0.00617 Pa (4.63E-005 mm Hg)
  Log Koa (Koawin est  ): 8.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000486 
       Octanol/air (Koa) model:  4.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0173 
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  0.00348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.4329 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 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): 0.0273 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  246.5
      Log Koc:  2.392 

 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 = 0.088 (BCF = 1.226)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.249E+005  hours   (2.604E+004 days)
    Half-Life from Model Lake : 6.817E+006  hours   (2.841E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  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       0.0162          1.47         1000       
   Water     41.5            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 964 hr

    Click to predict properties on the Chemicalize site


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