ChemSpider 2D Image | Benzyl {(2S,3R,6S)-6-[(1S)-1-{[(benzyloxy)carbonyl]amino}ethyl]-2-methoxytetrahydro-2H-pyran-3-yl}carbamate | C24H30N2O6

Benzyl {(2S,3R,6S)-6-[(1S)-1-{[(benzyloxy)carbonyl]amino}ethyl]-2-methoxytetrahydro-2H-pyran-3-yl}carbamate

  • Molecular FormulaC24H30N2O6
  • Average mass442.505 Da
  • Monoisotopic mass442.210388 Da
  • ChemSpider ID112954

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

{(2S,3R,6S)-6-[(1S)-1-{[(Benzyloxy)carbonyl]amino}éthyl]-2-méthoxytétrahydro-2H-pyran-3-yl}carbamate de benzyle [French] [ACD/IUPAC Name]
Benzyl {(2S,3R,6S)-6-[(1S)-1-{[(benzyloxy)carbonyl]amino}ethyl]-2-methoxytetrahydro-2H-pyran-3-yl}carbamate [ACD/IUPAC Name]
Benzyl-{(2S,3R,6S)-6-[(1S)-1-{[(benzyloxy)carbonyl]amino}ethyl]-2-methoxytetrahydro-2H-pyran-3-yl}carbamat [German] [ACD/IUPAC Name]
β-L-lyxo-Heptopyranoside, methyl 2,3,4,6,7-pentadeoxy-2,6-bis[[(phenylmethoxy)carbonyl]amino]- [ACD/Index Name]
6-Epipurpurosamine B
99239-15-3 [RN]
Methyl 2,6-bis(benzyloxycarbonylamino)-2,3,4,6,7-pentadeoxy-β-lyxo-heptopyranoside
β-L-lyxo-Heptopyranoside, methyl 2,3,4,6,7-pentadeoxy-2,6-bis(((phenylmethoxy)carbonyl)amino)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 119.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 702.78
ACD/KOC (pH 5.5): 3796.26
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 702.64
ACD/KOC (pH 7.4): 3795.51
Polar Surface Area: 95 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 362.6±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-010  (Modified Grain method)
    Subcooled liquid VP: 1.82E-008 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):  1.65
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5427 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.351E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -14.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2574
   Biowin2 (Non-Linear Model)     :   0.0108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1545  (months      )
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6906
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6577
 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):  2.43E-006 Pa (1.82E-008 mm Hg)
  Log Koa (Koawin est  ): 17.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24 
       Octanol/air (Koa) model:  1.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4259 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.155E+004
      Log Koc:  4.063 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.398E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.706  years  
  Kb Half-Life at pH 7:     157.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.007 (BCF = 101.7)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.419E+012  hours   (3.091E+011 days)
    Half-Life from Model Lake : 8.094E+013  hours   (3.372E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       5.22e-008       2.72         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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