ChemSpider 2D Image | Tiamulin | C28H47NO4S

Tiamulin

  • Molecular FormulaC28H47NO4S
  • Average mass493.742 Da
  • Monoisotopic mass493.322571 Da
  • ChemSpider ID571196
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl {[2-(diethylamino)ethyl]sulfanyl}acetate [ACD/IUPAC Name]
(1S,2R,3S,4S,6R,7R,8R,14R)-3-Hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tetradec-6-yl-{[2-(diethylamino)ethyl]sulfanyl}acetat [German] [ACD/IUPAC Name]
{[2-(Diéthylamino)éthyl]sulfanyl}acétate de (1S,2R,3S,4S,6R,7R,8R,14R)-3-hydroxy-2,4,7,14-tétraméthyl-9-oxo-4-vinyltricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
55297-95-5 [RN]
Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index Name]
Tiamulin [Wiki]
(3aS,4R,5S,6S,8R,9R,9aR,10R)-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-6-vinyldecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate
(3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl {[2-(diethylamino)ethyl]sulfanyl}acetate
(4R,5S,6S,8R,9AR,10R)-5-HYDROXY-4,6,9,10-TETRAMETHYL-1-OXO-6-VINYLDECAHYDRO-3A,9-PROPANOCYCLOPENTA[8]ANNULEN-8-YL {[2-(DIETHYLAMINO)ETHYL]SULFANYL}ACETATE
D06127
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C12065 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 563.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.2±6.0 kJ/mol
Flash Point: 294.3±30.1 °C
Index of Refraction: 1.541
Molar Refractivity: 140.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.08
ACD/KOC (pH 5.5): 22.64
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 56.59
ACD/KOC (pH 7.4): 141.12
Polar Surface Area: 92 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 447.3±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.39E-012 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):  0.6957
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.875E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -13.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0952
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4946  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7232  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4128
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2996
 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):  9.85E-010 Pa (7.39E-012 mm Hg)
  Log Koa (Koawin est  ): 18.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E+003 
       Octanol/air (Koa) model:  8.02E+005 
   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 = 164.3248 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  4.784E+004
      Log Koc:  4.680 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.440E-001  L/mol-sec
  Kb Half-Life at pH 8:      18.067  days   
  Kb Half-Life at pH 7:     180.668  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.961 (BCF = 914.5)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.09E+012  hours   (1.288E+011 days)
    Half-Life from Model Lake : 3.371E+013  hours   (1.405E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.000119        1.55         1000       
   Water     3.3             4.32e+003    1000       
   Soil      87.6            8.64e+003    1000       
   Sediment  9.07            3.89e+004    0          
     Persistence Time: 8.89e+003 hr




                    

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