ChemSpider 2D Image | Isopimpinellin | C13H10O5

Isopimpinellin

  • Molecular FormulaC13H10O5
  • Average mass246.215 Da
  • Monoisotopic mass246.052826 Da
  • ChemSpider ID61391

More details:






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

20GCF755G6
4,9-Dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one
4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
4,9-Dimethoxy-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
4,9-Diméthoxy-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
4,9-dimethoxyfuro[3,2-g]chromen-7-one
4,9-Dimethoxy-furo[3,2-g]chromen-7-one
482-27-9 [RN]
5,8-Dimethoxy-6,7-furanocoumarin
More...

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

NSC 217988 [DBID]
NSC 401288 [DBID]
BAS 00704724 [DBID]
C02162 [DBID]
CCRIS 4347 [DBID]
DivK1c_006250 [DBID]
KBio1_001194 [DBID]
KBio2_001104 [DBID]
KBio2_003672 [DBID]
KBio2_006240 [DBID]
More...
  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Ether; Ester; Food Toxin; Furocoumarin; Plant Toxin; Metabolite; Natural Compound Toxin, Toxin-Target Database T3D0843
  • Gas Chromatography
    • Retention Index (Kovats):

      2090 (estimated with error: 89) NIST Spectra mainlib_192785, replib_11943, replib_215757
    • Retention Index (Normal Alkane):

      2240 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 320 C; End time: 5 min; Start time: 1 min; CAS no: 482279; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Gabris, P.; Ziegler, H., Nonvolatiles of Commercial Lime and Grapefruit Oils Separated by High-Speed Countercurrent Chromatography, J. Agric. Food Chem., 54, 2006, 2242-2252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2193 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.1 mm; Column length: 10 m; Column type: Capillary; Heat rate: 12.3 K/min; Start T: 50 C; End T: 350 C; CAS no: 482279; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Linear RI; Authors: Mondello, L.; Zappia, G.; Dugo, P.; Dugo, G.; Bonaccorsi, I.; Dugo, G., Identification of complex samples by Fast-GC/MS using linear retention indices in conjunction with the MS-library, 2000.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 448.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.7±3.0 kJ/mol
Flash Point: 225.1±28.7 °C
Index of Refraction: 1.612
Molar Refractivity: 63.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.46
ACD/KOC (pH 5.5): 343.15
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 24.46
ACD/KOC (pH 7.4): 343.15
Polar Surface Area: 58 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 182.0±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.76E-007  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  315.3
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.946E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -7.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.234
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0683
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6790  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7435
   Biowin6 (MITI Non-Linear Model):   0.6996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8669
 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):  0.00137 Pa (1.03E-005 mm Hg)
  Log Koa (Koawin est  ): 9.234
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00218 
       Octanol/air (Koa) model:  0.000421 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0731 
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  0.0326 

 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): 0.111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  484.1
      Log Koc:  2.685 

 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 = 1.010 (BCF = 10.22)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.876E+005  hours   (1.615E+004 days)
    Half-Life from Model Lake : 4.229E+006  hours   (1.762E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       0.0166          1.1          1000       
   Water     21.4            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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