ChemSpider 2D Image | Evoxine | C18H21NO6

Evoxine

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID66130

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

(+)-1-((4,8-Dimethoxyfuro(2,3-b)quinolin-7-yl)oxy)-3-methyl-2,3-butanediol
1-({4,8-DIMETHOXYFURO[2,3-B]QUINOLIN-7-YL}OXY)-3-METHYLBUTANE-2,3-DIOL
1-[(4,8-Dimethoxyfuro[2,3-b]chinolin-7-yl)oxy]-3-methyl-2,3-butandiol [German] [ACD/IUPAC Name]
1-[(4,8-Diméthoxyfuro[2,3-b]quinoléin-7-yl)oxy]-3-méthyl-2,3-butanediol [French] [ACD/IUPAC Name]
1-[(4,8-Dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-2,3-butanediol [ACD/IUPAC Name]
1-[(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methylbutane-2,3-diol
2,3-Butanediol, 1-((4,8-dimethoxyfuro(2,3-b)quinolin-7-yl)oxy)-3-methyl-, (+)-
2,3-Butanediol, 1-[(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl- [ACD/Index Name]
2,3-Butanediol, 1-[(4,8-dimethoxyfuro[2,3-b]quinolin-7-yl)oxy]-3-methyl-, (+)-
Evoxine [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS012181 [DBID]
AIDS-012181 [DBID]
BIM-0015493.P001 [DBID]
C10670 [DBID]
CBMicro_015580 [DBID]
DivK1c_006700 [DBID]
KBio1_001644 [DBID]
KBio2_002214 [DBID]
KBio2_004782 [DBID]
KBio2_007350 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 283.9±28.7 °C
    Index of Refraction: 1.620
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 0.39
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.46
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 10.85
    ACD/KOC (pH 7.4): 174.97
    Polar Surface Area: 94 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 267.2±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) =  1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.62E-010 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):  18.67
       log Kow used: 1.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6723.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.798E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9527
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2050  (months      )
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5264
   Biowin6 (MITI Non-Linear Model):   0.2239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3288
 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):  2.16E-008 Pa (1.62E-010 mm Hg)
  Log Koa (Koawin est  ): 16.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  139 
       Octanol/air (Koa) model:  4.86E+003 
   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 = 218.5085 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.587 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  403.8
      Log Koc:  2.606 

 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 = -0.063 (BCF = 0.864)
       log Kow used: 1.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.891E+013  hours   (7.88E+011 days)
    Half-Life from Model Lake : 2.063E+014  hours   (8.596E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       3.63e-006       1.17         1000       
   Water     30.7            1.44e+003    1000       
   Soil      69.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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