ChemSpider 2D Image | Gentamicin X2 | C19H38N4O10

Gentamicin X2

  • Molecular FormulaC19H38N4O10
  • Average mass482.526 Da
  • Monoisotopic mass482.258789 Da
  • ChemSpider ID10222195

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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-deoxy-α-D-glucopyranoside [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-desoxy-α-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Amino-2-désoxy-α-D-glucopyranoside 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]
36889-17-5 [RN]
Gentamicin X2
Gentamicin X2 sulfate
Gentamycin X2
O-2-Amino-2-deoxy-a-D-glucopyranosyl-(1®4)-O-(3-deoxy-4-C-methyl-3-(methylamino)-b-L-arabinopyranosyl-(1®6))-2-deoxy-D-streptamine
α-D-Glucopyranoside, (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-deoxy- [ACD/Index Name]
2-[4,6-diamino-3-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1693850 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 762.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 126.7±6.0 kJ/mol
Flash Point: 415.1±32.9 °C
Index of Refraction: 1.634
Molar Refractivity: 114.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 13
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -8.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 248 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 86.0±5.0 dyne/cm
Molar Volume: 319.6±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) =  -5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-021  (Modified Grain method)
    Subcooled liquid VP: 3.31E-018 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: -5.32 (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 :   1.75E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.32  (KowWin est)
  Log Kaw used:  -34.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3534
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7836  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5404
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9855
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.41E-016 Pa (3.31E-018 mm Hg)
  Log Koa (Koawin est  ): 28.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8E+009 
       Octanol/air (Koa) model:  1.64E+016 
   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 = 434.1895 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.737 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: -5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.349E+032  hours   (3.062E+031 days)
    Half-Life from Model Lake : 8.017E+033  hours   (3.341E+032 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       2.6e-017        0.591        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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