ChemSpider 2D Image | Azamulin | C24H38N4O4S

Azamulin

  • Molecular FormulaC24H38N4O4S
  • Average mass478.648 Da
  • Monoisotopic mass478.261383 Da
  • ChemSpider ID17231671
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate [ACD/IUPAC Name]
(1S,2R,3S,4R,6R,7R,8R,14R)-4-Ethyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxotricyclo[5.4.3.01,8]tetradec-6-yl-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetat [German] [ACD/IUPAC Name]
(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-Ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propanocyclopentacycloocten-8-yl ((5-amino-1,2,4-triazol-3-yl)thio)acetat
[(5-Amino-1H-1,2,4-triazol-3-yl)sulfanyl]acétate de (1S,2R,3S,4R,6R,7R,8R,14R)-4-éthyl-3-hydroxy-2,4,7,14-tétraméthyl-9-oxotricyclo[5.4.3.01,8]tétradéc-6-yle [French] [ACD/IUPAC Name]
5745
76530-44-4 [RN]
875AQ866X1
Acetic acid, 2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-, (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester [ACD/Index Name]
Azamulin [INN]
azamulina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 659.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 352.6±34.3 °C
Index of Refraction: 1.591
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.22
ACD/KOC (pH 5.5): 3665.85
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 671.54
ACD/KOC (pH 7.4): 3673.06
Polar Surface Area: 156 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 376.3±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-017  (Modified Grain method)
    Subcooled liquid VP: 9.16E-015 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):  0.4022
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -18.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.369
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0739
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6478  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2804
 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):  1.22E-012 Pa (9.16E-015 mm Hg)
  Log Koa (Koawin est  ): 22.369
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E+006 
       Octanol/air (Koa) model:  5.74E+009 
   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 =  34.3892 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  9970
      Log Koc:  3.999 

 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 = 2.354 (BCF = 225.8)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.76E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.312E+017  hours   (5.468E+015 days)
    Half-Life from Model Lake : 1.432E+018  hours   (5.966E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       3.13e-006       7.46         1000       
   Water     4.08            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.62            3.89e+004    0          
     Persistence Time: 8.09e+003 hr




                    

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