ChemSpider 2D Image | Licofuranocoumarin | C21H20O7

Licofuranocoumarin

  • Molecular FormulaC21H20O7
  • Average mass384.379 Da
  • Monoisotopic mass384.120911 Da
  • ChemSpider ID4477425

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

329319-07-5 [RN]
6-(2,4-Dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one
6-(2,4-dihydroxyphenyl)-2-(1-hydroxy-1-methylethyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
6-(2,4-Dihydroxy-phenyl)-2-(1-hydroxy-1-methyl-ethyl)-4-methoxy-2,3-dihydro-furo[3,2-g]chromen-7-one
6-(2,4-Dihydroxyphenyl)-2-(2-hydroxy-2-propanyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
6-(2,4-Dihydroxyphenyl)-2-(2-hydroxy-2-propanyl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
6-(2,4-Dihydroxyphényl)-2-(2-hydroxy-2-propanyl)-4-méthoxy-2,3-dihydro-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
6-(2,4-Dihydroxyphenyl)-2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
7H-Furo[3,2-g][1]benzopyran-7-one, 6-(2,4-dihydroxyphenyl)-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy- [ACD/Index Name]
Licofuranocoumarin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

12N25RCC2E [DBID]
UNII:12N25RCC2E [DBID]
UNII-12N25RCC2E [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 667.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 103.1±3.0 kJ/mol
Flash Point: 240.2±25.0 °C
Index of Refraction: 1.661
Molar Refractivity: 98.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.77
ACD/KOC (pH 5.5): 1736.86
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 226.62
ACD/KOC (pH 7.4): 1669.44
Polar Surface Area: 105 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 267.5±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.41E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  216.3
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  416.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.91E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -19.697  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1049
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1995  (months      )
   Biowin4 (Primary Survey Model) :   3.5338  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.1430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4149
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 22.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  6.71E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 268.8332 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.646 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3308
      Log Koc:  3.520 

 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 = 1.407 (BCF = 25.56)
       log Kow used: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.91E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.338E+018  hours   (9.741E+016 days)
    Half-Life from Model Lake :  2.55E+019  hours   (1.063E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       3.49e-009       0.509        1000       
   Water     12.3            1.44e+003    1000       
   Soil      87.5            2.88e+003    1000       
   Sediment  0.171           1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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