ChemSpider 2D Image | 1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-3-buten-2-ol | C18H19NO5

1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-3-buten-2-ol

  • Molecular FormulaC18H19NO5
  • Average mass329.347 Da
  • Monoisotopic mass329.126312 Da
  • ChemSpider ID353521

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

1-[(4,8-Dimethoxyfuro[2,3-b]chinolin-7-yl)oxy]-3-methyl-3-buten-2-ol [German] [ACD/IUPAC Name]
1-[(4,8-Diméthoxyfuro[2,3-b]quinoléin-7-yl)oxy]-3-méthyl-3-butén-2-ol [French] [ACD/IUPAC Name]
1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-3-buten-2-ol [ACD/IUPAC Name]
3-Buten-2-ol, 1-[(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl- [ACD/Index Name]
(-)-1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-3-buten-2-ol
[6989-38-4] [RN]
1-(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy-3-methylbut-3-en-2-ol
3-Buten-2-ol,1-[(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-, (-)-
6989-38-4 [RN]
907958-24-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC708925 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 507.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 260.4±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 92.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 1.08
    ACD/BCF (pH 5.5): 1.77
    ACD/KOC (pH 5.5): 20.69
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 34.57
    ACD/KOC (pH 7.4): 404.00
    Polar Surface Area: 74 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 264.5±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) =  2.76
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  459.63  (Adapted Stein & Brown method)
        Melting Pt (deg C):  193.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.28E-011  (Modified Grain method)
        Subcooled liquid VP: 3.13E-009 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):  2.811
           log Kow used: 2.76 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  436.23 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Alcohols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.39E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.140E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.76  (KowWin est)
      Log Kaw used:  -13.245  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.005
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1452
       Biowin2 (Non-Linear Model)     :   0.9980
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4569  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7334  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5244
       Biowin6 (MITI Non-Linear Model):   0.2526
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.5956
     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):  4.17E-007 Pa (3.13E-009 mm Hg)
      Log Koa (Koawin est  ): 16.005
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.19 
           Octanol/air (Koa) model:  2.48E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.996 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 245.4862 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.523 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  9240
          Log Koc:  3.966 
    
     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 = 0.775 (BCF = 5.96)
           log Kow used: 2.76 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.39E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.644E+011  hours   (3.185E+010 days)
        Half-Life from Model Lake : 8.339E+012  hours   (3.475E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.10  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     3.99  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       4.02e-006       1            1000       
       Water     14              900          1000       
       Soil      85.8            1.8e+003     1000       
       Sediment  0.19            8.1e+003     0          
         Persistence Time: 1.73e+003 hr
    
    
    
    
                        

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