ChemSpider 2D Image | (5R,6R)-3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid | C20H31N3O7S

(5R,6R)-3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl]sulfanyl}-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

  • Molecular FormulaC20H31N3O7S
  • Average mass457.541 Da
  • Monoisotopic mass457.188263 Da
  • ChemSpider ID113876

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(5R,6R)-3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl]sulfanyl}-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(5R,6R)-3-{[2-({N-[(2R)-2,4-Dihydroxy-3,3-dimethylbutanoyl]-β-alanyl}amino)ethyl]sulfanyl}-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid, 3-[[2-[[3-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-1-oxopropyl]amino]ethyl]thio]-6-ethyl-7-oxo-, (5R,6R)- [ACD/Index Name]
Acide (5R,6R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-diméthylbutanoyl]-β-alanyl}amino)éthyl]sulfanyl}-6-éthyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl)thio)-6-ethyl-7-oxo-, (5R-(3(R*),5-α,6-α))-
82475-11-4 [RN]
Antibiotic OA 6129A
OA 6129A
OA-6129A

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

BRN 4609280 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 832.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.7±6.0 kJ/mol
Flash Point: 457.4±34.3 °C
Index of Refraction: 1.609
Molar Refractivity: 114.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -2.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 182 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 330.0±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  771.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  339.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-023  (Modified Grain method)
    Subcooled liquid VP: 6.42E-020 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):  4647
       log Kow used: -2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.215E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -22.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3664
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4978  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2949  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5936
   Biowin6 (MITI Non-Linear Model):   0.1223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0392
 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):  8.56E-018 Pa (6.42E-020 mm Hg)
  Log Koa (Koawin est  ): 20.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E+011 
       Octanol/air (Koa) model:  4.37E+007 
   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 = 137.5853 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  18.66
      Log Koc:  1.271 

 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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.345E+021  hours   (5.605E+019 days)
    Half-Life from Model Lake : 1.467E+022  hours   (6.114E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000529        0.969        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 968 hr

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