ChemSpider 2D Image | N-{(1R,5R,6R)-3-[(3-Amino-3-oxopropyl)carbamoyl]-5,6-dihydroxy-2-cyclohexen-1-yl}-N~2~-methyl-L-leucinamide | C17H30N4O5

N-{(1R,5R,6R)-3-[(3-Amino-3-oxopropyl)carbamoyl]-5,6-dihydroxy-2-cyclohexen-1-yl}-N2-methyl-L-leucinamide

  • Molecular FormulaC17H30N4O5
  • Average mass370.444 Da
  • Monoisotopic mass370.221619 Da
  • ChemSpider ID10040440

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-Cyclohexene-1-carboxamide, N-(3-amino-3-oxopropyl)-4,5-dihydroxy-3-[[(2S)-4-methyl-2-(methylamino)-1-oxopentyl]amino]-, (3R,4R,5R)- [ACD/Index Name]
N-{(1R,5R,6R)-3-[(3-Amino-3-oxopropyl)carbamoyl]-5,6-dihydroxy-2-cyclohexen-1-yl}-N2-methyl-L-leucinamid [German] [ACD/IUPAC Name]
N-{(1R,5R,6R)-3-[(3-Amino-3-oxopropyl)carbamoyl]-5,6-dihydroxy-2-cyclohexen-1-yl}-N2-methyl-L-leucinamide [ACD/IUPAC Name]
N-{(1R,5R,6R)-3-[(3-Amino-3-oxopropyl)carbamoyl]-5,6-dihydroxy-2-cyclohexén-1-yl}-N2-méthyl-L-leucinamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 731.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 395.9±32.9 °C
Index of Refraction: 1.559
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -2.43
ACD/LogD (pH 5.5): -4.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 154 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 298.1±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) =  -3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.03E-020  (Modified Grain method)
    Subcooled liquid VP: 9.36E-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):  9.645e+004
       log Kow used: -3.08 (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 :   4.93E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.564E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.08  (KowWin est)
  Log Kaw used:  -23.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6729
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5623  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2317  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4569
   Biowin6 (MITI Non-Linear Model):   0.0593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9924
 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):  1.25E-014 Pa (9.36E-017 mm Hg)
  Log Koa (Koawin est  ): 20.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E+008 
       Octanol/air (Koa) model:  1.01E+008 
   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 = 179.0784 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.717 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  84.32
      Log Koc:  1.926 

 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: -3.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.286E+022  hours   (9.524E+020 days)
    Half-Life from Model Lake : 2.494E+023  hours   (1.039E+022 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       1.45e-008       1.03         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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