ChemSpider 2D Image | 1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol | C26H43N3O4S

1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol

  • Molecular FormulaC26H43N3O4S
  • Average mass493.702 Da
  • Monoisotopic mass493.297424 Da
  • ChemSpider ID8521065

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Cyclohexyl-1,2,4-trideoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol [ACD/IUPAC Name]
1-Cyclohexyl-1,2,4-tridesoxy-2-[(N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-threo-pentitol [German] [ACD/IUPAC Name]
1-Cyclohexyl-1,2,4-tridésoxy-2-[(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-norvalyl)amino]-5-S-2-pyridinyl-5-thio-L-thréo-pentitol [French] [ACD/IUPAC Name]
L-threo-Pentitol, 1-cyclohexyl-1,2,4-trideoxy-2-[[(2S)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-1-oxopentyl]amino]-5-S-2-pyridinyl-5-thio- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 694.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 373.6±31.5 °C
Index of Refraction: 1.549
Molar Refractivity: 138.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3903.85
ACD/KOC (pH 5.5): 12941.25
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3915.85
ACD/KOC (pH 7.4): 12981.01
Polar Surface Area: 126 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 435.4±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  625.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-017  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.02205
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.82 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -14.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6224
   Biowin2 (Non-Linear Model)     :   0.0728
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7409  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4918  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2376
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9204
 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):  3.11E-012 Pa (2.33E-014 mm Hg)
  Log Koa (Koawin est  ): 19.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.66E+005 
       Octanol/air (Koa) model:  8.61E+006 
   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 =  75.2145 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.706 Hrs
   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    :  4.168E+005
      Log Koc:  5.620 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.754 (BCF = 567.7)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.731E+012  hours   (3.638E+011 days)
    Half-Life from Model Lake : 9.525E+013  hours   (3.969E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.00818         3.41         1000       
   Water     2.65            4.32e+003    1000       
   Soil      71.2            8.64e+003    1000       
   Sediment  26.1            3.89e+004    0          
     Persistence Time: 8.68e+003 hr

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