ChemSpider 2D Image | (3S,5S,8R,9S,14R)-8-Hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[,11~.0~3,5~.0~3,9~]octadec-6-ene-12,17-dione | C21H22N2O8S2


  • Molecular FormulaC21H22N2O8S2
  • Average mass494.538 Da
  • Monoisotopic mass494.081757 Da
  • ChemSpider ID170032
  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(3S,5S,8R,9S,14R)-8-Hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[,11.03,5.03,9]octadec-6-en-12,17-dion [German] [ACD/IUPAC Name]
(3S,5S,8R,9S,14R)-8-Hydroxy-14-(2-hydroxy-3,4-dimethoxyphenyl)-18-methyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[,11.03,5.03,9]octadec-6-ene-12,17-dione [ACD/IUPAC Name]
(3S,5S,8R,9S,14R)-8-Hydroxy-14-(2-hydroxy-3,4-diméthoxyphényl)-18-méthyl-4,10-dioxa-15,16-dithia-11,18-diazapentacyclo[,11.03,5.03,9]octadéc-6-ène-12,17-dione [French] [ACD/IUPAC Name]
12H-8,11a-(Iminomethano)-1aH,7H-[1,2,4]dithiazepino[4,3-b]oxireno[e][1,2]benzoxazine-7,13-dione, 4,4a,8,9-tetrahydro-4-hydroxy-9-(2-hydroxy-3,4-dimethoxyphenyl)-14-methyl-, (1aS,4R,4aS,9R,12aS)- [ACD/Index Name]
81988-71-8 [RN]
Antibiotic FA 2097

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

FA 2097 [DBID]
FA-2097 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 708.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.2±35.7 °C
Index of Refraction: 1.763
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.04
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.10
ACD/KOC (pH 5.5): 59.13
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 57.42
Polar Surface Area: 172 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 94.5±5.0 dyne/cm
Molar Volume: 290.3±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  691.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-019  (Modified Grain method)
    Subcooled liquid VP: 1.79E-016 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):  106.1
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.832E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -21.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5454
   Biowin2 (Non-Linear Model)     :   0.1577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7193  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2098
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5937
 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):  2.39E-014 Pa (1.79E-016 mm Hg)
  Log Koa (Koawin est  ): 20.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E+008 
       Octanol/air (Koa) model:  1.78E+008 
   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 = 585.6816 E-12 cm3/molecule-sec
      Half-Life =     0.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.149 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Reaction With Nitrate Radicals May Be Important!
   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    :  895.5
      Log Koc:  2.952 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.059E+008  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  4.826E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.034  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.144  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.276E+020  hours   (5.319E+018 days)
    Half-Life from Model Lake : 1.393E+021  hours   (5.802E+019 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       1.05e-006       0.332        1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr


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