ChemSpider 2D Image | 8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H-furo[2,3-b]quinolin-7-ol | C18H25NO5

8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H-furo[2,3-b]quinolin-7-ol

  • Molecular FormulaC18H25NO5
  • Average mass335.395 Da
  • Monoisotopic mass335.173279 Da
  • ChemSpider ID559715

More details:

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

8-(3-Hydroxy-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]chinolin-7-ol [German] [ACD/IUPAC Name]
8-(3-Hydroxy-3-méthylbutyl)-4,8-diméthoxy-5,6,7,8-tétrahydrofuro[2,3-b]quinoléin-7-ol [French] [ACD/IUPAC Name]
8-(3-Hydroxy-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol [ACD/IUPAC Name]
8-(3-Hydroxy-3-methyl-butyl)-4,8-dimethoxy-5,6,7,8-tetrahydro-furo[2,3-b]quinolin-7-ol
8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H,8H-furo[2,3-b]quinolin-7-ol
8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-5H,6H,7H-furo[2,3-b]quinolin-7-ol
Furo[2,3-b]quinoline-8-propanol, 5,6,7,8-tetrahydro-7-hydroxy-4,8-dimethoxy-α,α-dimethyl- [ACD/Index Name]
18063-20-2 [RN]
313958-49-5 [RN]
8-(3-hydroxy-3-methylbutyl)-4,8-dimethoxy-6,7-dihydro-5H-furo[2,3-b]quinolin-7-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34553030 [DBID]
BAS 00260684 [DBID]
CBDivE_012925 [DBID]
MLS000028237 [DBID]
SMR000001290 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 472.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.5±3.0 kJ/mol
    Flash Point: 239.6±28.7 °C
    Index of Refraction: 1.587
    Molar Refractivity: 90.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.83
    ACD/BCF (pH 5.5): 10.38
    ACD/KOC (pH 5.5): 125.68
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.63
    ACD/KOC (pH 7.4): 479.64
    Polar Surface Area: 85 Å2
    Polarizability: 35.7±0.5 10-24cm3
    Surface Tension: 55.8±5.0 dyne/cm
    Molar Volume: 267.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  63.93
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.858E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -12.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2180
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0521  (months      )
   Biowin4 (Primary Survey Model) :   3.1853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3008
   Biowin6 (MITI Non-Linear Model):   0.0483
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4384
 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):  2.92E-007 Pa (2.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.3 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.1520 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.75
      Log Koc:  1.697 

 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 = 1.170 (BCF = 14.79)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.324E+011  hours   (1.801E+010 days)
    Half-Life from Model Lake : 4.717E+012  hours   (1.965E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       7.56e-006       1.06         1000       
   Water     15.6            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 2.31e+003 hr

    Click to predict properties on the Chemicalize site


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