ChemSpider 2D Image | (2E)-N-(3-Hydroxy-1-{[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino}-1-oxo-2-butanyl)-2,4-pentadienamide | C20H30N4O6

(2E)-N-(3-Hydroxy-1-{[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino}-1-oxo-2-butanyl)-2,4-pentadienamide

  • Molecular FormulaC20H30N4O6
  • Average mass422.475 Da
  • Monoisotopic mass422.216522 Da
  • ChemSpider ID4953130

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(2E)-N-(3-Hydroxy-1-{[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino}-1-oxo-2-butanyl)-2,4-pentadienamid [German] [ACD/IUPAC Name]
(2E)-N-(3-Hydroxy-1-{[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino}-1-oxo-2-butanyl)-2,4-pentadienamide [ACD/IUPAC Name]
(2E)-N-(3-Hydroxy-1-{[(3E,8S,10R)-10-hydroxy-5-méthyl-2,7-dioxo-1,6-diazacyclododéc-3-én-8-yl]amino}-1-oxo-2-butanyl)-2,4-pentadiénamide [French] [ACD/IUPAC Name]
2,4-Pentadienamide, N-[2-hydroxy-1-[[[(3E,8S,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]carbonyl]propyl]-, (2E)- [ACD/Index Name]
119314-46-4 [RN]
Glidobactin H

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

Density: 1.3±0.1 g/cm3
Boiling Point: 893.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.5±6.0 kJ/mol
Flash Point: 494.2±34.3 °C
Index of Refraction: 1.570
Molar Refractivity: 110.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -2.91
ACD/LogD (pH 5.5): -2.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.08
ACD/LogD (pH 7.4): -2.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 157 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 336.1±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) =  -1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  809.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-025  (Modified Grain method)
    Subcooled liquid VP: 3.17E-021 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):  3391
       log Kow used: -1.75 (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:
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.015E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.75  (KowWin est)
  Log Kaw used:  -25.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7045
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3686  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.3188  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3234
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4171
 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):  4.23E-019 Pa (3.17E-021 mm Hg)
  Log Koa (Koawin est  ): 23.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+012 
       Octanol/air (Koa) model:  1.05E+011 
   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 = 140.6309 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.947500 E-17 cm3/molecule-sec
      Half-Life =     0.588 Days (at 7E11 mol/cm3)
      Half-Life =     14.123 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    :  955.8
      Log Koc:  2.980 

 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: -1.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+024  hours   (4.916E+022 days)
    Half-Life from Model Lake : 1.287E+025  hours   (5.363E+023 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       1.27e-005       1.62         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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