ChemSpider 2D Image | Coriandrin | C13H10O4

Coriandrin

  • Molecular FormulaC13H10O4
  • Average mass230.216 Da
  • Monoisotopic mass230.057907 Da
  • ChemSpider ID106782

More details:

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

116408-80-1 [RN]
4-Methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-on [German] [ACD/IUPAC Name]
4-Methoxy-7-methyl-5H-furo[2,3-g]isochromen-5-one [ACD/IUPAC Name]
4-Méthoxy-7-méthyl-5H-furo[2,3-g]isochromén-5-one [French] [ACD/IUPAC Name]
5H-Furo(2,3-g)(2)benzopyran-5-one, 4-methoxy-7-methyl-
5H-Furo[2,3-g][2]benzopyran-5-one, 4-methoxy-7-methyl- [ACD/Index Name]
Coriandrin
4-Methoxy-7-methyl-5H-Furo(2,3-g)(2)benzopyran-5-one
4-Methoxy-7-methyl-5H-furo(2,3-g)benzopyran-5-one
4-Methoxy-7-methyl-5H-furo[2,3-g][2]benzopyran-5-one, 9CI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.3±0.1 g/cm3
Boiling Point: 399.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 195.1±27.9 °C
Index of Refraction: 1.613
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 70.06
ACD/KOC (pH 5.5): 728.75
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.06
ACD/KOC (pH 7.4): 728.75
Polar Surface Area: 49 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 176.0±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-006  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  96.4
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.745 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.845E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -4.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9440
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7725  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5979
   Biowin6 (MITI Non-Linear Model):   0.5190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6670
 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):  0.00284 Pa (2.13E-005 mm Hg)
  Log Koa (Koawin est  ): 7.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0368 
       Mackay model           :  0.0779 
       Octanol/air (Koa) model:  0.000963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.0052 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.828 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): 0.0573 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1079
      Log Koc:  3.033 

 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 = 1.552 (BCF = 35.67)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2097  hours   (87.36 days)
    Half-Life from Model Lake :   2.3E+004  hours   (958.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.16  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0942          0.909        1000       
   Water     25.7            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.377           3.24e+003    0          
     Persistence Time: 457 hr

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