ChemSpider 2D Image | bicyclol | C19H18O9


  • Molecular FormulaC19H18O9
  • Average mass390.341 Da
  • Monoisotopic mass390.095093 Da
  • ChemSpider ID7997503

More details:

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

[4,4'-Bi-1,3-benzodioxole]-5-carboxylic acid, 5'-(hydroxymethyl)-7,7'-dimethoxy-, methyl ester [ACD/Index Name]
118159-48-1 [RN]
4, 4'-dimethoxy-2, 3, 2', 3'-bis(methylenedioxy)-6-hydroxymethyl-6'-methoxy-carbonyl biphenyl
5'-(Hydroxyméthyl)-7,7'-diméthoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 4-[5-(hydroxymethyl)-7-methoxy-2H-1,3-benzodioxol-4-yl]-7-methoxy-2H-1,3-benzodioxole-5-carboxylate
Methyl 5'-(hydroxymethyl)-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
Methyl-5'-(hydroxymethyl)-7,7'-dimethoxy-4,4'-bi-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD00889471 [MDL number]

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

9734122TH2 [DBID]
UNII:9734122TH2 [DBID]
UNII-9734122TH2 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Anti-infection MedChem Express HY-B0766
      Anti-infection; MedChem Express HY-B0766
      Bicyclol(SY 801) is a anti-hepatitis drug. MedChem Express
      Bicyclol(SY 801) is a anti-hepatitis drug.; Target: HBV; Oral administration of bicyclol normalized the elevated serum transaminases (ALT, AST) by approximately 50% in chronic viral hepatitis B and C, and also showed certain level of inhibiting HBV and HCV replication. MedChem Express HY-B0766
      Bicyclol(SY 801) is a anti-hepatitis drug.;Target: HBVOral administration of bicyclol normalized the elevated serum transaminases (ALT, AST) by approximately 50% in chronic viral hepatitis B and C, and also showed certain level of inhibiting HBV and HCV replication. No noticeable adverse reaction has been observed. In combination therapy of bicyclol with interferon alpha, lamivudine and adefovir dipivoxil in HBV or HCV, bicyclol may potentiate the anti-viral efficacy and reduce YMDD mutant and side effects. In 2004 China FDA issued license to manufacture bicyclol. Since then bicyclol has been widely used to treat chronic HBV and HCV in China [1]. MedChem Express HY-B0766
      HBV MedChem Express HY-B0766

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

Density: 1.4±0.1 g/cm3
Boiling Point: 608.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.0±3.0 kJ/mol
Flash Point: 219.9±25.0 °C
Index of Refraction: 1.600
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.65
ACD/BCF (pH 5.5): 10.64
ACD/KOC (pH 5.5): 189.10
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 10.64
ACD/KOC (pH 7.4): 189.10
Polar Surface Area: 102 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 276.8±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) =  2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-013  (Modified Grain method)
    Subcooled liquid VP: 2.36E-011 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):  33.7
       log Kow used: 2.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-019  atm-m3/mole
   Group Method:   1.44E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.500E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -16.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6861
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2880  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2285
   Biowin6 (MITI Non-Linear Model):   0.9641
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5319
 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-009 Pa (2.36E-011 mm Hg)
  Log Koa (Koawin est  ): 19.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  953 
       Octanol/air (Koa) model:  1.08E+007 
   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 = 209.6614 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  5762
      Log Koc:  3.761 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.339E-001  L/mol-sec
  Kb Half-Life at pH 8:      59.908  days   
  Kb Half-Life at pH 7:       1.640  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.929 (BCF = 8.5)
       log Kow used: 2.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.033E+005  hours   (3.347E+004 days)
    Half-Life from Model Lake : 8.763E+006  hours   (3.651E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.36  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.24  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       0.0523          1.22         1000       
   Water     19.2            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.4             8.1e+003     0          
     Persistence Time: 1.05e+003 hr


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