ChemSpider 2D Image | Trypacidin | C18H16O7

Trypacidin

  • Molecular FormulaC18H16O7
  • Average mass344.315 Da
  • Monoisotopic mass344.089600 Da
  • ChemSpider ID2299570

More details:

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

1900-29-4 [RN]
Methyl 4,6'-dimethoxy-6-methyl-3,4'-dioxo-3H-spiro[1-benzofuran-2,1'-cyclohexa[2,5]diene]-2'-carboxylate [ACD/IUPAC Name]
Spiro[benzofuran-2(3H),1'-cyclohexa[2,5]diene]-2'-carboxylic acid, 4,6'-dimethoxy-6-methyl-3,4'-dioxo-, methyl ester [ACD/Index Name]
Trypacidin
(-)-4,6'-Dimethoxy-6-methyl-3,4'-dioxospiro[benzofuran-2(3H),1'-[2,5]cyclohexadiene]-2'-carboxylic acid methyl ester
methyl 4,5'-dimethoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
MFCD01684067
Spiro(benzofuran-2(3H),1'-(2,5)cyclohexadiene)-2'-carboxylic acid, 4,6'-dimethoxy-6-methyl-3,4'-dioxo-, methyl ester, (-)-
SPIRO[BENZOFURAN-2(3H),1'-[2,5]CYCLOHEXADIENE]- 2'-CARBOXYLIC ACID,4,6'-DIMETHOXY-6-METHYL- 3,4'-DIOXO-,METHYL ESTER,(-)-

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

BRN 1299866 [DBID]
  • Miscellaneous

    • Bio Activity:

      Antibacterial, antiprotozoal antibiotic. Necrosis inducer. Hello Bio HB4116
      Antibiotic. Antibacterial and antiprotozoal (trypanocidal). Toxic to human A549 lung cells. Necrosis inducer. Toxic to human bronchial epithelial cells. Stimulating the growth of corn seedling roots. Inhibits IL-6 secretion, collagen IV and fibronectin production Hello Bio HB4116
      Antibiotics Hello Bio HB4116
      Cell signaling/Antibiotics/ Antivirals / antibacterials / immunomodulators Hello Bio HB4116

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

Density: 1.4±0.1 g/cm3
Boiling Point: 582.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 258.3±30.2 °C
Index of Refraction: 1.595
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.61
ACD/KOC (pH 5.5): 593.69
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.61
ACD/KOC (pH 7.4): 593.69
Polar Surface Area: 88 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 249.9±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-009  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  222.8
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  979.05 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.090E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -13.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.7710
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1216  (months      )
   Biowin4 (Primary Survey Model) :   3.4580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7980
   Biowin6 (MITI Non-Linear Model):   0.5741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9597
 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):  3.57E-005 Pa (2.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.084 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.752 
       Mackay model           :  0.87 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.1976 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec
      Half-Life =     1.091 Days (at 7E11 mol/cm3)
      Half-Life =     26.194 Hrs
   Fraction sorbed to airborne particulates (phi): 0.811 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.207 (BCF = 0.6208)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.748E+011  hours   (2.395E+010 days)
    Half-Life from Model Lake : 6.271E+012  hours   (2.613E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       8.22e-008       0.98         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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