ChemSpider 2D Image | acetomycin | C10H14O5

acetomycin

  • Molecular FormulaC10H14O5
  • Average mass214.215 Da
  • Monoisotopic mass214.084122 Da
  • ChemSpider ID90516

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2R,3S,4S)-4-Acetyl-3,4-dimethyl-5-oxotetrahydro-2-furanyl acetate [ACD/IUPAC Name]
(2R,3S,4S)-4-Acetyl-3,4-dimethyl-5-oxotetrahydro-2-furanyl-acetat [German] [ACD/IUPAC Name]
(2R,3S,4S)-4-acetyl-3,4-dimethyl-5-oxotetrahydrofuran-2-yl acetate
(3S,4S,5R)-3-acetyl-5-(acetyloxy)dihydro-3,4-dimethyl-2(3H)-furanone
2(3H)-Furanone, 3-acetyl-5-(acetyloxy)dihydro-3,4-dimethyl-, (3S,4S,5R)- [ACD/Index Name]
Acétate de (2R,3S,4S)-4-acétyl-3,4-diméthyl-5-oxotétrahydro-2-furanyle [French] [ACD/IUPAC Name]
acetomycin
(-)-Acetomycin
(2R,3S,4S)-4-ACETYL-3,4-DIMETHYL-5-OXOOXOLAN-2-YL ACETATE
(2R,3S,4S)-4-Acetyl-3,4-dimethyl-5-oxotetrahydro-furan-2-yl acetate
More...

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

373B64IT09 [DBID]
AIDS024788 [DBID]
AIDS-024788 [DBID]
BRN 0174279 [DBID]
NSC 350598 [DBID]
NSC350598 [DBID]
UNII:373B64IT09 [DBID]
  • Miscellaneous

    • Bio Activity:

      Antibiotic with antibacterial, antifungal and antiprotozoal activity Hello Bio HB3734
      Antibiotic. Antibacterial, antifungal and antiprotozoal. Cytotoxic against several tumor cell lines in vitro. Hello Bio HB3734
      Antibiotics Hello Bio HB3734
      Cell signaling/Antibiotics/ Antivirals / antibacterials / immunomodulators Hello Bio HB3734

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

Density: 1.2±0.1 g/cm3
Boiling Point: 336.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 148.9±27.9 °C
Index of Refraction: 1.466
Molar Refractivity: 50.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.41
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.33
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.33
Polar Surface Area: 70 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 180.8±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) =  0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000121  (Modified Grain method)
    Subcooled liquid VP: 0.000478 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):  3.086e+004
       log Kow used: 0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73920 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.09  (KowWin est)
  Log Kaw used:  -7.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8168
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8209  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9742
   Biowin6 (MITI Non-Linear Model):   0.9076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2143
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0637 Pa (0.000478 mm Hg)
  Log Koa (Koawin est  ): 8.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  2.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.00203 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7073 E-12 cm3/molecule-sec
      Half-Life =     0.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00272 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.955E+006  hours   (1.231E+005 days)
    Half-Life from Model Lake : 3.224E+007  hours   (1.343E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00678         24           1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 582 hr

Click to predict properties on the Chemicalize site


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