ChemSpider 2D Image | Methyl (5R)-2,4-dideoxy-1-C-[(2S,3R,4R)-3,5-dihydroxy-4-methyl-2-pentanyl]-5-isopropyl-4-methyl-alpha-D-threo-pentopyranoside | C16H32O5

Methyl (5R)-2,4-dideoxy-1-C-[(2S,3R,4R)-3,5-dihydroxy-4-methyl-2-pentanyl]-5-isopropyl-4-methyl-α-D-threo-pentopyranoside

  • Molecular FormulaC16H32O5
  • Average mass304.422 Da
  • Monoisotopic mass304.224976 Da
  • ChemSpider ID9522205

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5R)-2,4-Didésoxy-1-C-[(2S,3R,4R)-3,5-dihydroxy-4-méthyl-2-pentanyl]-5-isopropyl-4-méthyl-α-D-thréo-pentopyranoside de méthyle [French] [ACD/IUPAC Name]
D-glycero-β-L-gulo-5-Nonulopyranoside, methyl 2,4,6,8-tetradeoxy-2,4,8-trimethyl-9-C-(1-methylethyl)-, (9R)- [ACD/Index Name]
Methyl (5R)-2,4-dideoxy-1-C-[(2S,3R,4R)-3,5-dihydroxy-4-methyl-2-pentanyl]-5-isopropyl-4-methyl-α-D-threo-pentopyranoside [ACD/IUPAC Name]
Methyl-(5R)-2,4-didesoxy-1-C-[(2S,3R,4R)-3,5-dihydroxy-4-methyl-2-pentanyl]-5-isopropyl-4-methyl-α-D-threo-pentopyranosid [German] [ACD/IUPAC 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: 441.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±6.0 kJ/mol
Flash Point: 220.8±28.7 °C
Index of Refraction: 1.492
Molar Refractivity: 82.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.85
ACD/LogD (pH 5.5): 1.24
ACD/BCF (pH 5.5): 5.14
ACD/KOC (pH 5.5): 112.40
ACD/LogD (pH 7.4): 1.24
ACD/BCF (pH 7.4): 5.14
ACD/KOC (pH 7.4): 112.40
Polar Surface Area: 79 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 40.8±5.0 dyne/cm
Molar Volume: 282.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  162.8
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.905E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2002
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7769  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7309
 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):  4.84E-006 Pa (3.63E-008 mm Hg)
  Log Koa (Koawin est  ): 11.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.62 
       Octanol/air (Koa) model:  0.163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.929 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.1845 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.969 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.32)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+008  hours   (7.796E+006 days)
    Half-Life from Model Lake : 2.041E+009  hours   (8.504E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.00278         3.94         1000       
   Water     21.1            360          1000       
   Soil      78.8            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 724 hr

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