ChemSpider 2D Image | (3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamide | C16H29N5O3

(3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamide

  • Molecular FormulaC16H29N5O3
  • Average mass339.433 Da
  • Monoisotopic mass339.227051 Da
  • ChemSpider ID4948078
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamid [German] [ACD/IUPAC Name]
(3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamide [ACD/IUPAC Name]
(3R,5R,6R)-3-Amino-N-[(3Z)-3-amino-3-iminopropyl]-6-[(2E,4E)-2,4-hexadienoylamino]-5-hydroxyheptanamide [French] [ACD/IUPAC Name]
D-xylo-Heptonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6,7-pentadeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,Z)-
111465-40-8 [RN]
D-xylo-Heptonamide, 3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6,7-pentadeoxy-6-((1-oxo-2,4-hexadienyl)amino)-, (E,E)-
D-xylo-Heptonamide,3-amino-N-(3-amino-3-iminopropyl)-2,3,4,6,7-pentadeoxy-6-[[(2E,4E)-1-oxo-2,4-hexadien-1-yl]amino]-
Sperabillin D

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.558
Molar Refractivity: 90.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -5.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 280.0±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) =  -4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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: -4.25 (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 :   1.14E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.425E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.25  (KowWin est)
  Log Kaw used:  -22.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4272
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8234  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2107  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1542
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 18.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  2.96E+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 = 218.1447 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.588 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    :  933.2
      Log Koc:  2.970 

 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: -4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.462E+020  hours   (3.943E+019 days)
    Half-Life from Model Lake : 1.032E+022  hours   (4.301E+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       3.55e-010       0.96         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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