ChemSpider 2D Image | (1R,2R,3S,4R,6S)-4,6-Diamino-3-[(2,3-diamino-2,3-dideoxy-4-O-methyl-alpha-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-alpha-D-xylo-hexopyranoside | C18H38N6O7

(1R,2R,3S,4R,6S)-4,6-Diamino-3-[(2,3-diamino-2,3-dideoxy-4-O-methyl-α-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-α-D-xylo-hexopyranoside

  • Molecular FormulaC18H38N6O7
  • Average mass450.530 Da
  • Monoisotopic mass450.280212 Da
  • ChemSpider ID2342746
  • defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(1R,2R,3S,4R,6S)-4,6-Diamino-3-[(2,3-diamino-2,3-dideoxy-4-O-methyl-α-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy-α-D-xylo-hexopyranoside [ACD/IUPAC Name]
(1R,2R,3S,4R,6S)-4,6-Diamino-3-[(2,3-diamino-2,3-didesoxy-4-O-methyl-α-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyl-2,6-diamino-2,4,6-tridesoxy-α-D-xylo-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Diamino-2,4,6-tridésoxy-α-D-xylo-hexopyranoside de (1R,2R,3S,4R,6S)-4,6-diamino-3-[(2,3-diamino-2,3-didésoxy-4-O-méthyl-α-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyle [French] [ACD/IUPAC Name]
α-D-xylo-Hexopyranoside, (1R,2R,3S,4R,6S)-4,6-diamino-3-[(2,3-diamino-2,3-dideoxy-4-O-methyl-α-D-lyxopyranosyl)oxy]-2-hydroxycyclohexyl 2,6-diamino-2,4,6-trideoxy- [ACD/Index Name]
75635-18-6 [RN]
Seldomycin
seldomycins

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

Density: 1.4±0.1 g/cm3
Boiling Point: 678.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 364.2±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 112.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 14
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -3.39
ACD/LogD (pH 5.5): -10.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 243 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 74.9±5.0 dyne/cm
Molar Volume: 323.0±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) =  -6.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-017  (Modified Grain method)
    Subcooled liquid VP: 6.41E-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):  1e+006
       log Kow used: -6.74 (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 :   4.16E-041  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.707E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -6.74  (KowWin est)
  Log Kaw used:  -38.769  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  32.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0367
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6268  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6676  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9783
 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):  8.55E-013 Pa (6.41E-015 mm Hg)
  Log Koa (Koawin est  ): 32.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.51E+006 
       Octanol/air (Koa) model:  2.62E+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 = 393.7331 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.559 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: -6.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.16E-041 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.987E+037  hours   (1.245E+036 days)
    Half-Life from Model Lake : 3.259E+038  hours   (1.358E+037 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       1.53e-025       0.652        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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