ChemSpider 2D Image | Methyl (5R)-5-[(1R)-2-chloro-1-{[(5-ethyl-2-azepanyl)carbonyl]amino}propyl]-1-thio-beta-L-arabinopyranoside | C18H33ClN2O5S

Methyl (5R)-5-[(1R)-2-chloro-1-{[(5-ethyl-2-azepanyl)carbonyl]amino}propyl]-1-thio-β-L-arabinopyranoside

  • Molecular FormulaC18H33ClN2O5S
  • Average mass424.983 Da
  • Monoisotopic mass424.179871 Da
  • ChemSpider ID9661912
  • defined stereocentres - 5 of 9 defined stereocentres

More details:

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

(5R)-5-[(1R)-2-Chloro-1-{[(5-éthyl-2-azépanyl)carbonyl]amino}propyl]-1-thio-β-L-arabinopyranoside de méthyle [French] [ACD/IUPAC Name]
L-glycero-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[(5-ethylhexahydro-1H-azepin-2-yl)carbonyl]amino]-1-thio-, (7ξ)- [ACD/Index Name]
Methyl (5R)-5-[(1R)-2-chloro-1-{[(5-ethyl-2-azepanyl)carbonyl]amino}propyl]-1-thio-β-L-arabinopyranoside [ACD/IUPAC Name]
Methyl-(5R)-5-[(1R)-2-chlor-1-{[(5-ethyl-2-azepanyl)carbonyl]amino}propyl]-1-thio-β-L-arabinopyranosid [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 652.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 110.0±6.0 kJ/mol
Flash Point: 348.1±31.5 °C
Index of Refraction: 1.570
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.03
ACD/LogD (pH 5.5): -1.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.56
Polar Surface Area: 136 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 328.4±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-018  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  23.84
       log Kow used: 2.29 (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-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.200E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -20.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9266
   Biowin2 (Non-Linear Model)     :   0.2398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2090
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1764
 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):  5.21E-013 Pa (3.91E-015 mm Hg)
  Log Koa (Koawin est  ): 22.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.75E+006 
       Octanol/air (Koa) model:  6.68E+009 
   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 = 272.4758 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.263 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    :  87
      Log Koc:  1.940 

 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 = 1.061 (BCF = 11.51)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.75E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.897E+018  hours   (2.874E+017 days)
    Half-Life from Model Lake : 7.524E+019  hours   (3.135E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       6.34e-007       0.942        1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr


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