ChemSpider 2D Image | (7R,8R)-8-(3-Chloro-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-yl acetate | C20H26ClNO5

(7R,8R)-8-(3-Chloro-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-yl acetate

  • Molecular FormulaC20H26ClNO5
  • Average mass395.877 Da
  • Monoisotopic mass395.149963 Da
  • ChemSpider ID1392930
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7R,8R)-8-(3-Chlor-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]chinolin-7-yl-acetat [German] [ACD/IUPAC Name]
(7R,8R)-8-(3-Chloro-3-methylbutyl)-4,8-dimethoxy-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-yl acetate [ACD/IUPAC Name]
Acétate de (7R,8R)-8-(3-chloro-3-méthylbutyl)-4,8-diméthoxy-5,6,7,8-tétrahydrofuro[2,3-b]quinoléin-7-yle [French] [ACD/IUPAC Name]
Furo[2,3-b]quinolin-7-ol, 8-(3-chloro-3-methylbutyl)-5,6,7,8-tetrahydro-4,8-dimethoxy-, acetate (ester), (7R,8R)- [ACD/Index Name]
C20H26ClNO5

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

ZINC02111542 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.8±3.0 kJ/mol
Flash Point: 240.7±28.7 °C
Index of Refraction: 1.557
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 686.64
ACD/KOC (pH 5.5): 2824.40
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1795.18
ACD/KOC (pH 7.4): 7384.26
Polar Surface Area: 71 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 319.8±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 6.85E-007 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):  0.2871
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.873 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0932
   Biowin2 (Non-Linear Model)     :   0.0117
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7255  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0969  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4935
 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):  9.13E-005 Pa (6.85E-007 mm Hg)
  Log Koa (Koawin est  ): 14.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0328 
       Octanol/air (Koa) model:  216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.543 
       Mackay model           :  0.724 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.0676 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+004
      Log Koc:  4.168 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.955 (BCF = 901.2)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.468E+008  hours   (3.111E+007 days)
    Half-Life from Model Lake : 8.146E+009  hours   (3.394E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       6.24e-006       1.15         1000       
   Water     3.28            4.32e+003    1000       
   Soil      87.7            8.64e+003    1000       
   Sediment  9.03            3.89e+004    0          
     Persistence Time: 8.94e+003 hr




                    

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