ChemSpider 2D Image | Etimicin | C21H43N5O7

Etimicin

  • Molecular FormulaC21H43N5O7
  • Average mass477.595 Da
  • Monoisotopic mass477.316254 Da
  • ChemSpider ID8088564
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,2S,3S,4R,6S)-6-Amino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-4-(ethylamino)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy-α-D-erythro-hexopyranoside [ACD/IUPAC Name]
(1R,2S,3S,4R,6S)-6-Amino-3-{[3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-4-(ethylamino)-2-hydroxycyclohexyl-2,6-diamino-2,3,4,6-tetradesoxy-α-D-erythro-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Diamino-2,3,4,6-tétradésoxy-α-D-érythro-hexopyranoside de (1R,2S,3S,4R,6S)-6-amino-3-{[3-désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranosyl]oxy}-4-(éthylamino)-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
59711-96-5 [RN]
8ICS2WXT2K
Etimicin
α-D-erythro-Hexopyranoside, (1R,2S,3S,4R,6S)-6-amino-3-[[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy]-4-(ethylamino)-2-hydroxycyclohexyl 2,6-diamino-2,3,4,6-tetradeoxy- [ACD/Index Name]
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-ethylamino-2-hydroxycyclohexyl]oxy-5-methyl-4-methylaminooxane-3,5-diol
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-6-ethylamino-2-hydroxy-cyclohexyl]oxy-5-methyl-4-methylamino-oxane-3,5-diol
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-(aminomethyl)tetrahydropyran-2-yl]oxy-6-ethylamino-2-hydroxy-cyclohexoxy]-5-methyl-4-methylamino-tetrahydropyran-3,5-diol
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.7±6.0 kJ/mol
Flash Point: 367.1±31.5 °C
Index of Refraction: 1.584
Molar Refractivity: 122.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -9.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 366.3±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-018  (Modified Grain method)
    Subcooled liquid VP: 9.58E-016 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):  1.627e+005
       log Kow used: -1.41 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-035  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.991E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -33.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0334
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4416  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1693
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3920
 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):  1.28E-013 Pa (9.58E-016 mm Hg)
  Log Koa (Koawin est  ): 31.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+007 
       Octanol/air (Koa) model:  2.18E+019 
   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 = 494.5671 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.571 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.196E+032  hours   (4.983E+030 days)
    Half-Life from Model Lake : 1.305E+033  hours   (5.436E+031 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       2.67e-019       0.519        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

Click to predict properties on the Chemicalize site






Advertisement