ChemSpider 2D Image | Micronomicin | C20H41N5O7

Micronomicin

  • Molecular FormulaC20H41N5O7
  • Average mass463.569 Da
  • Monoisotopic mass463.300598 Da
  • ChemSpider ID2301017
  • defined stereocentres - 12 of 12 defined stereocentres


More details:



Featured data source



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

(1R,2S,3S,4R,6S)-4,6-Diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,3,4,6-tetradeoxy-6-(methylamino)-α-D-erythro-hexopyranoside [ACD/IUPAC Name]
(1R,2S,3S,4R,6S)-4,6-Diamino-3-{[3-desoxy-4-C-methyl-3-(methylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl-2-amino-2,3,4,6-tetradesoxy-6-(methylamino)-α-D-erythro-hexopyranosid [German] [ACD/IUPAC Name]
2-Amino-2,3,4,6-tétradésoxy-6-(méthylamino)-α-D-érythro-hexopyranoside de (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-désoxy-4-C-méthyl-3-(méthylamino)-β-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
5036
52093-21-7 [RN]
66803-19-8 [RN]
6'-N-Methylgentamicin C1a
Antibiotic KW 1062
Antibiotic XK 62-2
Micromicin
More...

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

DE 020 [DBID]
KW 1062 [DBID]
AIDS005090 [DBID]
AIDS-005090 [DBID]
AIDS009265 [DBID]
AIDS-009265 [DBID]
AIDS009856 [DBID]
AIDS-009856 [DBID]
AIDS032289 [DBID]
AIDS-032289 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 357.3±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 118.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 11
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.23
ACD/LogD (pH 5.5): -9.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 65.1±5.0 dyne/cm
Molar Volume: 350.2±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) =  -1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.27E-018  (Modified Grain method)
    Subcooled liquid VP: 2.39E-015 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):  5.246e+005
       log Kow used: -1.90 (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 :   8.08E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.128E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.90  (KowWin est)
  Log Kaw used:  -33.481  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0401
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1616
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3660
 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):  3.19E-013 Pa (2.39E-015 mm Hg)
  Log Koa (Koawin est  ): 31.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E+006 
       Octanol/air (Koa) model:  9.35E+018 
   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 = 486.9784 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.814 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: -1.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.08E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.56E+032  hours   (6.501E+030 days)
    Half-Life from Model Lake : 1.702E+033  hours   (7.092E+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       7.82e-020       0.527        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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