ChemSpider 2D Image | N-[(3Z,5S,8S,10S)-10-Hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-L-threoninamide | C15H26N4O5

N-[(3Z,5S,8S,10S)-10-Hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-L-threoninamide

  • Molecular FormulaC15H26N4O5
  • Average mass342.391 Da
  • Monoisotopic mass342.190308 Da
  • ChemSpider ID4943595

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Butanamide, 2-amino-3-hydroxy-N-[(3Z,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-, (2S,3R)- [ACD/Index Name]
N-[(3Z,5S,8S,10S)-10-Hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-L-threoninamid [German] [ACD/IUPAC Name]
N-[(3Z,5S,8S,10S)-10-Hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]-L-threoninamide [ACD/IUPAC Name]
N-[(3Z,5S,8S,10S)-10-Hydroxy-5-méthyl-2,7-dioxo-1,6-diazacyclododéc-3-én-8-yl]-L-thréoninamide [French] [ACD/IUPAC Name]
(2S,3R)-2-AMINO-3-HYDROXY-N-[(3Z,5S,8S,10S)-10-HYDROXY-5-METHYL-2,7-DIOXO-1,6-DIAZACYCLODODEC-3-EN-8-YL]BUTANAMIDE
108351-43-5 [RN]
2,4-Dodecadienoylthreonine
Butanamide, 2-amino-3-hydroxy-N-(10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl)-, (5S-(3E,5R*,8R*(2R*,3S*),10R*))-
Glidobactamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 805.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.5 mmHg at 25°C
Enthalpy of Vaporization: 133.4±6.0 kJ/mol
Flash Point: 441.0±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 87.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 265.9±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) =  -3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-020  (Modified Grain method)
    Subcooled liquid VP: 6.11E-017 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):  1.539e+005
       log Kow used: -3.11 (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:
       Aliphatic Amines
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.601E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.11  (KowWin est)
  Log Kaw used:  -22.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6863
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6243  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2722  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4373
   Biowin6 (MITI Non-Linear Model):   0.0595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3043
 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):  8.15E-015 Pa (6.11E-017 mm Hg)
  Log Koa (Koawin est  ): 19.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E+008 
       Octanol/air (Koa) model:  9.86E+006 
   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 = 128.6871 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.997 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  26.4
      Log Koc:  1.422 

 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: -3.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.29E+021  hours   (9.544E+019 days)
    Half-Life from Model Lake : 2.499E+022  hours   (1.041E+021 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       2.16e-007       1.84         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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