ChemSpider 2D Image | lincomycin B | C17H32N2O6S

lincomycin B

  • Molecular FormulaC17H32N2O6S
  • Average mass392.511 Da
  • Monoisotopic mass392.198120 Da
  • ChemSpider ID16736794

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(5R)-5-[(1R,2R)-1-{[(4R)-4-Éthyl-1-méthyl-L-prolyl]amino}-2-hydroxypropyl]-1-thio-β-L-arabinopyranoside de méthyle [French] [ACD/IUPAC Name]
2520-24-3 [RN]
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-4-ethyl-1-methyl-2-pyrrolidinyl]carbonyl]amino]-1-thio- [ACD/Index Name]
lincomycin B
Methyl (2S-trans)-6,8-Dideoxy-6-(((4-ethyl-1-methyl-2-pyrrolidinyl)carbonyl)amino)-1-thio-D-erythro-a-D-galacto-octopyranoside
Methyl (5R)-5-[(1R,2R)-1-{[(4R)-4-ethyl-1-methyl-L-prolyl]amino}-2-hydroxypropyl]-1-thio-β-L-arabinopyranoside [ACD/IUPAC Name]
Methyl 6,8-dideoxy-6-{[(4R)-4-ethyl-1-methyl-L-prolyl]amino}-1-thio-D-erythro-α-D-galacto-octopyranoside
Methyl-(5R)-5-[(1R,2R)-1-{[(4R)-4-ethyl-1-methyl-L-prolyl]amino}-2-hydroxypropyl]-1-thio-β-L-arabinopyranosid [German] [ACD/IUPAC Name]
(2S,4R)-4-ethyl-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methylpyrrolidine-2-carboxamide
859-18-7 [RN]
More...

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

GJ372F94WZ [DBID]
UNII:GJ372F94WZ [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.4±6.0 kJ/mol
Flash Point: 341.3±31.5 °C
Index of Refraction: 1.588
Molar Refractivity: 100.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.38
ACD/LogD (pH 5.5): -2.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.43
Polar Surface Area: 148 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 62.2±5.0 dyne/cm
Molar Volume: 297.1±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) =  -0.20
    Log Kow (Exper. database match) =  -0.40
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.89E-017  (Modified Grain method)
    Subcooled liquid VP: 1.32E-014 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):  366.4
       log Kow used: -0.40 (expkow database)
       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 :   2.26E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (exp database)
  Log Kaw used:  -21.034  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8531
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3085
   Biowin6 (MITI Non-Linear Model):   0.0069
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1207
 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):  1.76E-012 Pa (1.32E-014 mm Hg)
  Log Koa (Koawin est  ): 20.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E+006 
       Octanol/air (Koa) model:  1.06E+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 = 282.8788 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.224 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  31.77
      Log Koc:  1.502 

 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: -0.40 (expkow database)

 Volatilization from Water:
    Henry LC:  2.26E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.133E+019  hours   (2.139E+018 days)
    Half-Life from Model Lake : 5.599E+020  hours   (2.333E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.72e-008       0.907        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

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