ChemSpider 2D Image | antrocamphin A | C15H18O3

antrocamphin A

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID20568906

More details:

Featured data source
Natural Product Updates

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

1,2,5-Trimethoxy-3-methyl-4-(3-methyl-3-buten-1-in-1-yl)benzol [German] [ACD/IUPAC Name]
1,2,5-Trimethoxy-3-methyl-4-(3-methyl-3-buten-1-yn-1-yl)benzene [ACD/IUPAC Name]
1,2,5-Triméthoxy-3-méthyl-4-(3-méthyl-3-butén-1-yn-1-yl)benzène [French] [ACD/IUPAC Name]
1,2,5-trimethoxy-3-methyl-4-(3-methylbut-3-en-1-yn-1-yl)benzene
antrocamphin A
antrocapmphin A
Benzene, 1,2,5-trimethoxy-3-methyl-4-(3-methyl-3-buten-1-yn-1-yl)- [ACD/Index Name]
  • Miscellaneous

    • Chemical Class:

      A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from <ital>Antrodia camphorata</ital> and exhibits anti-inflam matory activity. ChEBI CHEBI:65414
      A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflam; matory acti vity. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:65414
      A methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activi ty. ChEBI CHEBI:65414

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

Density: 1.1±0.1 g/cm3
Boiling Point: 365.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 123.3±25.2 °C
Index of Refraction: 1.523
Molar Refractivity: 71.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.70
ACD/KOC (pH 5.5): 1846.15
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.70
ACD/KOC (pH 7.4): 1846.15
Polar Surface Area: 28 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 38.5±5.0 dyne/cm
Molar Volume: 233.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000375 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):  9.851
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.619E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -4.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.836
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0807
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6288
   Biowin6 (MITI Non-Linear Model):   0.4863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4376
 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):  0.05 Pa (0.000375 mm Hg)
  Log Koa (Koawin est  ): 8.836
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  0.000168 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.0133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.5308 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.326 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.173500 E-17 cm3/molecule-sec
      Half-Life =     0.977 Days (at 7E11 mol/cm3)
      Half-Life =     23.438 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7594
      Log Koc:  3.880 

 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 = 2.366 (BCF = 232.5)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2696  hours   (112.3 days)
    Half-Life from Model Lake : 2.955E+004  hours   (1231 days)

 Removal In Wastewater Treatment:
    Total removal:              29.17  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0364          0.846        1000       
   Water     17.1            900          1000       
   Soil      79              1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

Click to predict properties on the Chemicalize site


Advertisement