ChemSpider 2D Image | 3-[(3R)-3,4-Dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol | C19H18O5

3-[(3R)-3,4-Dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol

  • Molecular FormulaC19H18O5
  • Average mass326.343 Da
  • Monoisotopic mass326.115417 Da
  • ChemSpider ID9274581

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(3R)-3,4-Dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol [German] [ACD/IUPAC Name]
3-[(3R)-3,4-Dihydro-2H-furo[2,3-h]chromen-3-yl]-2,6-dimethoxyphenol [ACD/IUPAC Name]
3-[(3R)-3,4-Dihydro-2H-furo[2,3-h]chromén-3-yl]-2,6-diméthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 3-[(3R)-3,4-dihydro-2H-furo[2,3-h]-1-benzopyran-3-yl]-2,6-dimethoxy- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL498724/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 238.3±28.7 °C
Index of Refraction: 1.623
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 146.04
ACD/KOC (pH 5.5): 1232.90
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.53
ACD/KOC (pH 7.4): 1228.59
Polar Surface Area: 61 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 254.8±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.84E-010  (Modified Grain method)
    Subcooled liquid VP: 5.58E-008 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):  1.657
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6362 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.550E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2131
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.5109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3956
   Biowin6 (MITI Non-Linear Model):   0.2133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3960
 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):  7.44E-006 Pa (5.58E-008 mm Hg)
  Log Koa (Koawin est  ): 14.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.403 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.7792 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.567 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.724E+005
      Log Koc:  5.571 

 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 = 2.649 (BCF = 445.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+009  hours   (7.47E+007 days)
    Half-Life from Model Lake : 1.956E+010  hours   (8.149E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       5.66e-005       0.619        1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  5.55            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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