ChemSpider 2D Image | Haplophyllidine | C18H23NO4

Haplophyllidine

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID391213
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(7R,8R)-4,8-Dimethoxy-8-(3-methyl-2-buten-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]chinolin-7-ol [German] [ACD/IUPAC Name]
(7R,8R)-4,8-Diméthoxy-8-(3-méthyl-2-butén-1-yl)-5,6,7,8-tétrahydrofuro[2,3-b]quinoléin-7-ol [French] [ACD/IUPAC Name]
(7R,8R)-4,8-Dimethoxy-8-(3-methyl-2-buten-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol [ACD/IUPAC Name]
(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-en-1-yl)-5,6,7,8-tetrahydrofuro[2,3-b]quinolin-7-ol
18063-21-3 [RN]
Furo[2,3-b]quinolin-7-ol, 5,6,7,8-tetrahydro-4,8-dimethoxy-8-(3-methyl-2-buten-1-yl)-, (7R,8R)- [ACD/Index Name]
Haplophyllidine
(7R,8R)-4,8-DIMETHOXY-8-(3-METHYLBUT-2-EN-1-YL)-5H,6H,7H,8H-FURO[2,3-B]QUINOLIN-7-OL
(7R,8R)-4,8-Dimethoxy-8-(3-methyl-but-2-enyl)-5,6,7,8-tetrahydro-furo[2,3-b]quinolin-7-ol
(7R,8R)-4,8-dimethoxy-8-(3-methylbut-2-enyl)-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

C10692 [DBID]
ZINC00199444 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 435.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 217.0±28.7 °C
Index of Refraction: 1.584
Molar Refractivity: 88.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 77.12
ACD/KOC (pH 5.5): 532.06
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 286.69
ACD/KOC (pH 7.4): 1978.02
Polar Surface Area: 65 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 263.3±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  11.21
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6425.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.734E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -11.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4105
   Biowin2 (Non-Linear Model)     :   0.0625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3040  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2435
   Biowin6 (MITI Non-Linear Model):   0.0370
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.0330 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.766 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1152
      Log Koc:  3.062 

 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 = 1.948 (BCF = 88.78)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.48E+010  hours   (6.165E+008 days)
    Half-Life from Model Lake : 1.614E+011  hours   (6.725E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       2.09e-005       0.354        1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.736           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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