ChemSpider 2D Image | siamenol | C18H19NO

siamenol

  • Molecular FormulaC18H19NO
  • Average mass265.350 Da
  • Monoisotopic mass265.146667 Da
  • ChemSpider ID419088

More details:

Featured data source
Natural Product Updates

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

6-Methyl-3-(3-methyl-2-buten-1-yl)-9H-carbazol-2-ol [German] [ACD/IUPAC Name]
6-Methyl-3-(3-methyl-2-buten-1-yl)-9H-carbazol-2-ol [ACD/IUPAC Name]
6-Méthyl-3-(3-méthyl-2-butén-1-yl)-9H-carbazol-2-ol [French] [ACD/IUPAC Name]
6-Methyl-3-(3-methyl-but-2-enyl)-9H-carbazol-2-ol
9H-Carbazol-2-ol, 6-methyl-3-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
siamenol
6-methyl-3-(3-methylbut-2-en-1-yl)-9H-carbazol-2-ol
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL444482/

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

AIDS088726 [DBID]
AIDS-088726 [DBID]
  • Miscellaneous

    • Chemical Class:

      A carbazole alkaloid that is 9<element>H</element>-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from <ital>Murraya si amensis</ital>, it exhibits anti-HIV activity. ChEBI CHEBI:66479
      A carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya si; amensis, it exhibits an ti-HIV activity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:66479
      A carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti -HIV activity. ChEBI CHEBI:66479

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

Density: 1.2±0.1 g/cm3
Boiling Point: 474.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.6±3.0 kJ/mol
Flash Point: 241.0±27.3 °C
Index of Refraction: 1.689
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3342.21
ACD/KOC (pH 5.5): 11590.37
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3341.17
ACD/KOC (pH 7.4): 11586.77
Polar Surface Area: 36 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 226.4±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) =  5.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.08555
       log Kow used: 5.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.65  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8464
   Biowin2 (Non-Linear Model)     :   0.7864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5194  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0208
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2866
 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):  1.48E-005 Pa (1.11E-007 mm Hg)
  Log Koa (Koawin est  ): 14.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.203 
       Octanol/air (Koa) model:  76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.88 
       Mackay model           :  0.942 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.3820 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.705 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): 0.911 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.977E+005
      Log Koc:  5.697 

 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 = 3.651 (BCF = 4478)
       log Kow used: 5.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.702E+007  hours   (1.126E+006 days)
    Half-Life from Model Lake : 2.947E+008  hours   (1.228E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.90  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.15  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       0.00146         0.372        1000       
   Water     4.93            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  41.5            8.1e+003     0          
     Persistence Time: 2.74e+003 hr

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