ChemSpider 2D Image | Citropten | C11H10O4

Citropten

  • Molecular FormulaC11H10O4
  • Average mass206.195 Da
  • Monoisotopic mass206.057907 Da
  • ChemSpider ID2673

More details:



Featured data source



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

2H-1-Benzopyran-2-one, 5,7-dimethoxy- [ACD/Index Name]
487-06-9 [RN]
5,7-Dimethoxy-2H-1-benzopyran-2-one
5,7-Dimethoxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
5,7-Dimethoxy-2H-chromen-2-one [ACD/IUPAC Name]
5,7-Diméthoxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
5,7-Dimethoxy-chromen-2-one
5,7-dimethoxy-coumarin
5,7-Dimethoxycoumarin
Citropten [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

116238_ALDRICH [DBID]
AI3-36094 [DBID]
AIDS026325 [DBID]
AIDS-026325 [DBID]
BRN 0187066 [DBID]
CCRIS 3595 [DBID]
DivK1c_000391 [DBID]
KBio1_000391 [DBID]
KBio2_000723 [DBID]
KBio2_003291 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23226
    • Chemical Class:

      coumarin Microsource [01500707]
    • Drug Status:

      experimental Microsource [01500707]
    • Compound Source:

      Bergamot oil Microsource [01500707]
      constituent of Bergamot oil Microsource [01500707]
  • Gas Chromatography
    • Retention Index (Kovats):

      1752 (estimated with error: 89) NIST Spectra mainlib_235144, replib_9430
    • Retention Index (Normal Alkane):

      1916 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 487069; Active phase: OV-101; Data type: Normal alkane RI; Authors: Tamura, H.; Yang, R.-H.; Sugisawa, H., Aroma profiles of peel oils of acid citrus, ACS Sym. Ser., 525, 1993, 121-136.) NIST Spectra nist ri
      1937.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 5 min; CAS no: 487069; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chouchi, D.; Barth, D.; Reverchon, E.; Porta, G.D., Bigarade peel oil fractionation by supercritical carbon dioxide desorption, J. Agric. Food Chem., 44, 1996, 1100-1104.) NIST Spectra nist ri
    • Retention Index (Linear):

      1916 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 487069; Active phase: OV-101; Carrier gas: N2; Data type: Linear RI; Authors: Yang, R.; Sugisawa, H.; Nakatani, H.; Tamura, H.; Takagi, N., Comparison of odor quality in peel oils of acid citrus, Nippon Shokuhin Kogyo Gakkaishi, 39(1), 1992, 16-24.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 388.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.7±3.0 kJ/mol
Flash Point: 176.3±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 53.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.77
ACD/KOC (pH 5.5): 326.04
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 22.77
ACD/KOC (pH 7.4): 326.04
Polar Surface Area: 45 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 165.1±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.29E-006  (Modified Grain method)
    MP  (exp database):  149 deg C
    Subcooled liquid VP: 0.000169 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):  1510
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -6.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0874
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7675  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9334  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8625
   Biowin6 (MITI Non-Linear Model):   0.8809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8669
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.9392 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 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): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  75.58
      Log Koc:  1.878 

 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 = 0.589 (BCF = 3.885)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+004  hours   (1442 days)
    Half-Life from Model Lake : 3.776E+005  hours   (1.573E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.105           1.1          1000       
   Water     34              360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 435 hr




                    

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