ChemSpider 2D Image | 5,9,13-Triethyl-14-oxoazacyclotetradecan-6-yl 3-amino-3,6-dideoxyhexopyranoside | C25H48N2O5

5,9,13-Triethyl-14-oxoazacyclotetradecan-6-yl 3-amino-3,6-dideoxyhexopyranoside

  • Molecular FormulaC25H48N2O5
  • Average mass456.659 Da
  • Monoisotopic mass456.356323 Da
  • ChemSpider ID109467

More details:

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

3-Amino-3,6-didésoxyhexopyranoside de 5,9,13-triéthyl-14-oxoazacyclotétradécan-6-yle [French] [ACD/IUPAC Name]
5,9,13-Triethyl-14-oxoazacyclotetradecan-6-yl 3-amino-3,6-dideoxyhexopyranoside [ACD/IUPAC Name]
5,9,13-Triethyl-14-oxoazacyclotetradecan-6-yl-3-amino-3,6-didesoxyhexopyranosid [German] [ACD/IUPAC Name]
Azacyclotetradecan-2-one, 10-[(3-amino-3,6-dideoxyhexopyranosyl)oxy]-3,7,11-triethyl- [ACD/Index Name]
10-(4-AMINO-3,5-DIHYDROXY-6-METHYL-OXAN-2-YL)OXY-3,7,11-TRIETHYL-1-AZACYCLOTETRADECAN- 2-ONE
135559-94-3 [RN]

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

AIDS029697 [DBID]
AIDS-029697 [DBID]
Sch 38518 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 642.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.6±6.0 kJ/mol
Flash Point: 342.1±31.5 °C
Index of Refraction: 1.517
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 9.02
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 73.70
ACD/KOC (pH 7.4): 457.71
Polar Surface Area: 114 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 421.1±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) =  5.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.5E-018  (Modified Grain method)
    Subcooled liquid VP: 4.01E-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):  0.01443
       log Kow used: 5.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.123E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.82  (KowWin est)
  Log Kaw used:  -18.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5169
   Biowin2 (Non-Linear Model)     :   0.0134
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4628  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2584
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6488
 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):  5.35E-013 Pa (4.01E-015 mm Hg)
  Log Koa (Koawin est  ): 23.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E+006 
       Octanol/air (Koa) model:  2.42E+011 
   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 = 149.5135 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.858 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    :  138
      Log Koc:  2.140 

 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 = 3.783 (BCF = 6062)
       log Kow used: 5.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.629E+016  hours   (3.179E+015 days)
    Half-Life from Model Lake : 8.323E+017  hours   (3.468E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              91.21  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.45  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       3e-005          1.72         1000       
   Water     3.92            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  44.1            8.1e+003     0          
     Persistence Time: 3.16e+003 hr

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