ChemSpider 2D Image | daryamide A | C18H26N2O5

daryamide A

  • Molecular FormulaC18H26N2O5
  • Average mass350.409 Da
  • Monoisotopic mass350.184174 Da
  • ChemSpider ID17214325

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(2E,4E)-N-[(3S,4R)-3-(3-Amino-3-oxopropyl)-3,4-dihydroxy-6-oxo-1-cyclohexen-1-yl]-7-methyl-2,4-octadienamid [German] [ACD/IUPAC Name]
(2E,4E)-N-[(3S,4R)-3-(3-Amino-3-oxopropyl)-3,4-dihydroxy-6-oxo-1-cyclohexen-1-yl]-7-methyl-2,4-octadienamide [ACD/IUPAC Name]
(2E,4E)-N-[(3S,4R)-3-(3-Amino-3-oxopropyl)-3,4-dihydroxy-6-oxo-1-cyclohexén-1-yl]-7-méthyl-2,4-octadiénamide [French] [ACD/IUPAC Name]
2-Cyclohexene-1-propanamide, 1,6-dihydroxy-3-[[(2E,4E)-7-methyl-1-oxo-2,4-octadien-1-yl]amino]-4-oxo-, (1S,6R)- [ACD/Index Name]
daryamide A
(2E,4E)-N-[(3S,4R)-3-(3-amino-3-oxopropyl)-3,4-dihydroxy-6-oxocyclohex-1-en-1-yl]-7-methylocta-2,4-dienamide
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450849/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 677.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 363.5±31.5 °C
Index of Refraction: 1.571
Molar Refractivity: 93.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: -0.42
ACD/LogD (pH 5.5): -0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.99
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.97
Polar Surface Area: 130 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 284.4±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) =  -0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-017  (Modified Grain method)
    Subcooled liquid VP: 1.63E-014 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):  541.4
       log Kow used: -0.30 (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:
       Vinyl/Allyl Ketones
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.330E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.30  (KowWin est)
  Log Kaw used:  -16.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9827
   Biowin2 (Non-Linear Model)     :   0.9135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2417  (months      )
   Biowin4 (Primary Survey Model) :   3.7068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4309
   Biowin6 (MITI Non-Linear Model):   0.1086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5882
 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):  2.17E-012 Pa (1.63E-014 mm Hg)
  Log Koa (Koawin est  ): 16.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+006 
       Octanol/air (Koa) model:  6.52E+003 
   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 = 224.4685 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 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    :  10
      Log Koc:  1.000 

 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: -0.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.372E+015  hours   (9.885E+013 days)
    Half-Life from Model Lake : 2.588E+016  hours   (1.078E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000527        0.933        1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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