ChemSpider 2D Image | MFCD00012338 | C12H12O4

MFCD00012338

  • Molecular FormulaC12H12O4
  • Average mass220.221 Da
  • Monoisotopic mass220.073563 Da
  • ChemSpider ID70356

More details:

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

2H-1-Benzopyran-2-one, 6,7-dimethoxy-4-methyl- [ACD/Index Name]
4281-40-7 [RN]
4-Methyl-6,7-dimethoxycoumarin
6,7-Dimethoxy-4-methyl-2H-1-Benzopyran-2-one
6,7-Dimethoxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6,7-Dimethoxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
6,7-Diméthoxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
6,7-DIMETHOXY-4-METHYLCOUMARIN
Coumarin, 6,7-dimethoxy-4-methyl-
MFCD00012338
More...

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

189644 [DBID]
316407_ALDRICH [DBID]
38762_FLUKA [DBID]
A2678/0114137 [DBID]
AIDS150754 [DBID]
AIDS-150754 [DBID]
M95TSC752B [DBID]
NCI60_031995 [DBID]
NSC 688797 [DBID]
NSC688797 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1842 (estimated with error: 89) NIST Spectra mainlib_301860, replib_10338

    • Retention Index (Normal Alkane):

      2166 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 3 K/min; Start T: 160 C; End T: 260 C; CAS no: 4281407; Active phase: DB-5; Carrier gas: Argon; Data type: Normal alkane RI; Authors: Orlita, A.; Sidwa-Gorycka, M.; Kumirska, J.; Malinski, E.; Siedlecka, E.M.; Gajdus, J.; Lojkowska, E.; Stepnowski, P., Identification of Ruta graveolens L. metabolites accumulated in the presence of abiotic elicitors, Biotechnol. Prog., 24, 2008, 128-133.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 374.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 168.2±27.9 °C
Index of Refraction: 1.544
Molar Refractivity: 57.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.51
ACD/KOC (pH 5.5): 313.02
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.51
ACD/KOC (pH 7.4): 313.02
Polar Surface Area: 45 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 183.1±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-005  (Modified Grain method)
    Subcooled liquid VP: 9.48E-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):  1201
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  109.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -5.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7365  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9132  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8150
   Biowin6 (MITI Non-Linear Model):   0.8301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8609
 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):  0.0126 Pa (9.48E-005 mm Hg)
  Log Koa (Koawin est  ): 7.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  8.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0085 
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.000647 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.2462 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.554 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
   Fraction sorbed to airborne particulates (phi): 0.0136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125
      Log Koc:  2.097 

 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 = 0.613 (BCF = 4.101)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.281E+004  hours   (950.3 days)
    Half-Life from Model Lake : 2.489E+005  hours   (1.037E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0786          1.45         1000       
   Water     35.3            900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 795 hr

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