ChemSpider 2D Image | 1-(3-Chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione | C21H18ClNO6

1-(3-Chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID4156470

More details:

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

1-(3-Chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione [ACD/IUPAC Name]
1-(3-Chlorophényl)-4-(4-hydroxy-3,5-diméthoxyphényl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydrofuro[3,4-b]pyridin-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
Furo[3,4-b]pyridine-2,5(1H,3H)-dione, 1-(3-chlorophenyl)-4,7-dihydro-4-(4-hydroxy-3,5-dimethoxyphenyl)- [ACD/Index Name]
1-(3-Chloro-phenyl)-4-(4-hydroxy-3,5-dimethoxy-phenyl)-4,7-dihydro-1H,3H-furo[3,4-b]pyridine-2,5-dione
1-(3-chlorophenyl)-4-(4-hydroxy-3,5-dimethoxyphenyl)-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
878435-42-8 [RN]

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

BAS 13476660 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 662.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 354.2±31.5 °C
    Index of Refraction: 1.671
    Molar Refractivity: 104.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.92
    ACD/LogD (pH 5.5): 2.32
    ACD/BCF (pH 5.5): 34.35
    ACD/KOC (pH 5.5): 437.55
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 34.24
    ACD/KOC (pH 7.4): 436.18
    Polar Surface Area: 85 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 69.2±5.0 dyne/cm
    Molar Volume: 278.7±5.0 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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 4.7E-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):  124.7
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.788 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.441E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -15.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1858
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0249  (months      )
   Biowin4 (Primary Survey Model) :   3.6422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4861
   Biowin6 (MITI Non-Linear Model):   0.1497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5786
 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):  6.27E-010 Pa (4.7E-012 mm Hg)
  Log Koa (Koawin est  ): 17.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E+003 
       Octanol/air (Koa) model:  7.46E+004 
   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 = 234.2832 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  5340
      Log Koc:  3.728 

 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 = 0.465 (BCF = 2.916)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.592E+014  hours   (1.913E+013 days)
    Half-Life from Model Lake : 5.009E+015  hours   (2.087E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.99e-006       0.846        1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

    Click to predict properties on the Chemicalize site


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