ChemSpider 2D Image | (2E,4E)-N-[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]-2,4-hexadienamide | C15H27N5O3

(2E,4E)-N-[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]-2,4-hexadienamide

  • Molecular FormulaC15H27N5O3
  • Average mass325.407 Da
  • Monoisotopic mass325.211395 Da
  • ChemSpider ID4948075

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2E,4E)-N-[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]-2,4-hexadienamid [German] [ACD/IUPAC Name]
(2E,4E)-N-[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]-2,4-hexadienamide [ACD/IUPAC Name]
(2E,4E)-N-[(2R,4R)-4-Amino-6-{[(3Z)-3-amino-3-iminopropyl]amino}-2-hydroxy-6-oxohexyl]-2,4-hexadiénamide [French] [ACD/IUPAC Name]
L-threo-Hexonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6-tetradeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,Z)-
(3R,5R)-3-amino-N-(3-amino-3-iminopropyl)-6-[[(2E,4E)-hexa-2,4-dienoyl]amino]-5-hydroxyhexanamide
111337-84-9 [RN]
L-threo-Hexonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6-tetradeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,E)-
Sperabillin C

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.562
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -6.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 264.8±7.0 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) =  -4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-016  (Modified Grain method)
    Subcooled liquid VP: 1.68E-013 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):  1e+006
       log Kow used: -4.67 (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 :   8.61E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.030E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.67  (KowWin est)
  Log Kaw used:  -22.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4339
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8544  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2309  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3626
   Biowin6 (MITI Non-Linear Model):   0.0915
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  2.24E-011 Pa (1.68E-013 mm Hg)
  Log Koa (Koawin est  ): 17.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+005 
       Octanol/air (Koa) model:  1.49E+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 = 212.9041 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 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    :  564.4
      Log Koc:  2.752 

 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: -4.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.227E+021  hours   (5.111E+019 days)
    Half-Life from Model Lake : 1.338E+022  hours   (5.576E+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       1.89e-010       0.98         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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