ChemSpider 2D Image | 2-[(8R)-6-Methoxy-7,8-dihydro[1,3]dioxolo[4,5-h]furo[2,3-b]quinolin-8-yl]-2-propanol | C16H17NO5

2-[(8R)-6-Methoxy-7,8-dihydro[1,3]dioxolo[4,5-h]furo[2,3-b]quinolin-8-yl]-2-propanol

  • Molecular FormulaC16H17NO5
  • Average mass303.310 Da
  • Monoisotopic mass303.110687 Da
  • ChemSpider ID171129

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,3-Dioxolo[4,5-h]furo[2,3-b]quinoline-8-methanol, 7,8-dihydro-6-methoxy-α,α-dimethyl-, (8R)- [ACD/Index Name]
2-[(8R)-6-Methoxy-7,8-dihydro[1,3]dioxolo[4,5-h]furo[2,3-b]chinolin-8-yl]-2-propanol [German] [ACD/IUPAC Name]
2-[(8R)-6-Méthoxy-7,8-dihydro[1,3]dioxolo[4,5-h]furo[2,3-b]quinoléin-8-yl]-2-propanol [French] [ACD/IUPAC Name]
2-[(8R)-6-Methoxy-7,8-dihydro[1,3]dioxolo[4,5-h]furo[2,3-b]quinolin-8-yl]-2-propanol [ACD/IUPAC Name]
1,3-Dioxolo[4,5-h]furo[2,3-b]quinoline-8-methanol,7,8-dihydro-6-methoxy-a,a-dimethyl-, (8R)-
174513-97-4 [RN]
Isopteleflorine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.643
Molar Refractivity: 79.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.17
ACD/KOC (pH 5.5): 359.63
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.32
ACD/KOC (pH 7.4): 361.60
Polar Surface Area: 70 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 60.2±3.0 dyne/cm
Molar Volume: 219.3±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-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):  27.51
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  318.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.327E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -13.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.443
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0015
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0094  (months      )
   Biowin4 (Primary Survey Model) :   3.4966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6525
   Biowin6 (MITI Non-Linear Model):   0.4354
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5820
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 16.443
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  6.81E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.3260 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2476
      Log Koc:  3.394 

 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 = 1.672 (BCF = 46.95)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.62E+011  hours   (4.008E+010 days)
    Half-Life from Model Lake : 1.049E+013  hours   (4.373E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.5e-007        1.07         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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