4-O-Carbamoyl-2-deoxy-2-[glycyl(methyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-β-D-gulopyranosylamine

Molecular FormulaC₁₇H₂₉N₇O₈
Average mass459.454 Da
Monoisotopic mass459.207764 Da
ChemSpider ID171767

- 8 of 8 defined stereocentres

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Names and Synonyms

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

4-O-Carbamoyl-2-deoxy-2-[glycyl(methyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-β-D-gulopyranosylamine [ACD/IUPAC Name]

4-O-Carbamoyl-2-desoxy-2-[glycyl(methyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-β-D-gulopyranosylamin [German] [ACD/IUPAC Name]

4-O-Carbamoyl-2-désoxy-2-[glycyl(méthyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-méthyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-β-D-gulopyranosylamine [French] [ACD/IUPAC Name]

β-D-Gulopyranosylamine, 2-[(2-aminoacetyl)methylamino]-2-deoxy-N-[(3aS,7R,7aS)-3a,4,5,6,7,7a-hexahydro-7-hydroxy-5-methyl-4-oxo-1H-imidazo[4,5-c]pyridin-2-yl]-, 4-carbamate [ACD/Index Name]

4H-Imidazo(4,5-c)pyridin-4-one, 2-((2-((aminoacetyl)methylamino)-4-O-(aminocarbonyl)-2-deoxy-β-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-5-methyl-, (3aS-(3aα,7α,7aβ))-

4H-Imidazo(4,5-c)pyridin-4-one, 2-((2-((aminoacetyl)methylamino)-6-O-(aminocarbonyl)-2-dexoy-β-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-5-methyl-, (3aS-(3a-α,7-α,7a-β))-

63663-79-6 [RN]

Glycinothricin

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.9±0.1 g/cm³
Boiling Point:	844.3±75.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	139.5±6.0 kJ/mol
Flash Point:	464.4±37.1 °C
Index of Refraction:	1.770
Molar Refractivity:	101.7±0.5 cm³
#H bond acceptors:	15
#H bond donors:	9
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	2

ACD/LogP:	-4.15
ACD/LogD (pH 5.5):	-7.49
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-4.73
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	225 Å²
Polarizability:	40.3±0.5 10^-24cm³
Surface Tension:	86.2±7.0 dyne/cm
Molar Volume:	244.7±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) =  -8.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  787.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  346.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-025  (Modified Grain method)
    Subcooled liquid VP: 2.65E-021 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: -8.33 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-036  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.422E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.33  (KowWin est)
  Log Kaw used:  -34.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3113
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.2112  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2921
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1071
 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):  3.53E-019 Pa (2.65E-021 mm Hg)
  Log Koa (Koawin est  ): 25.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.49E+012 
       Octanol/air (Koa) model:  1.19E+013 
   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 = 452.9564 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.002 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]:
  Total Kb for pH > 8 at 25 deg C :  6.602E-005  L/mol-sec
  Kb Half-Life at pH 8:     332.653  years  
  Kb Half-Life at pH 7:    3326.534  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -8.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.34E+032  hours   (2.225E+031 days)
    Half-Life from Model Lake : 5.826E+033  hours   (2.427E+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       3.44e-014       0.567        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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4-O-Carbamoyl-2-deoxy-2-[glycyl(methyl)amino]-N-[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]pyridin-2-yl]-β-D-gulopyranosylamine

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