ChemSpider 2D Image | 2-(3-Methyl-3H-diaziren-3-yl)ethyl 2-acetamido-2-deoxy-1-thio-beta-D-galactopyranoside | C12H21N3O5S

2-(3-Methyl-3H-diaziren-3-yl)ethyl 2-acetamido-2-deoxy-1-thio-β-D-galactopyranoside

  • Molecular FormulaC12H21N3O5S
  • Average mass319.377 Da
  • Monoisotopic mass319.120178 Da
  • ChemSpider ID112478
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2-(3-Methyl-3H-diaziren-3-yl)ethyl 2-acetamido-2-deoxy-1-thio-β-D-galactopyranoside [ACD/IUPAC Name]
2-(3-Methyl-3H-diaziren-3-yl)ethyl-2-acetamido-2-desoxy-1-thio-β-D-galactopyranosid [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-1-thio-β-D-galactopyranoside de 2-(3-méthyl-3H-diazirén-3-yl)éthyle [French] [ACD/IUPAC Name]
β-D-Galactopyranoside, 2-(3-methyl-3H-diazirin-3-yl)ethyl 2-(acetylamino)-2-deoxy-1-thio- [ACD/Index Name]
141411-40-7 [RN]
2-(3-Methyl-3H-diazirin-3-yl)ethyl 2-(acetylamino)-2-deoxy-1-thio-β-D-galactopyranoside
3-Aagtb
3-Azi-1-((2-acetamido-2-deoxy-1-galactopyranosyl)thio)butane
b-D-Galactopyranoside,2-(3-methyl-3H-diazirin-3-yl)ethyl 2-(acetylamino)-2-deoxy-1-thio-
N-((2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-((2-(3-methyl-3H-diazirin-3-yl)ethyl)thio)tetrahydro-2H-pyran-3-yl)acetamide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 74.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.34
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 26.34
Polar Surface Area: 149 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 65.0±7.0 dyne/cm
Molar Volume: 196.7±7.0 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) =  0.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.01E-015  (Modified Grain method)
    Subcooled liquid VP: 1.26E-012 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):  156.6
       log Kow used: 0.04 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.04  (KowWin est)
  Log Kaw used:  -18.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5087
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1911
 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):  1.68E-010 Pa (1.26E-012 mm Hg)
  Log Koa (Koawin est  ): 18.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+004 
       Octanol/air (Koa) model:  3.27E+005 
   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 = 186.3019 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   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    :  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: 0.04 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.206E+016  hours   (2.169E+015 days)
    Half-Life from Model Lake : 5.679E+017  hours   (2.366E+016 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       2.99e-007       1.38         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr




                    

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