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Search term: C25H42O9 (Found by molecular formula)
ChemSpider 2D Image | 2,2-Dimethoxyethyl 2-O-[2-(benzyloxy)ethyl]-6-O-isobutyl-3,4-di-O-methyl-alpha-D-mannopyranoside | C25H42O9

2,2-Dimethoxyethyl 2-O-[2-(benzyloxy)ethyl]-6-O-isobutyl-3,4-di-O-methyl-α-D-mannopyranoside

  • Molecular FormulaC25H42O9
  • Average mass486.596 Da
  • Monoisotopic mass486.282898 Da
  • ChemSpider ID9469693

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2,2-Dimethoxyethyl 2-O-[2-(benzyloxy)ethyl]-6-O-isobutyl-3,4-di-O-methyl-α-D-mannopyranoside [ACD/IUPAC Name]
2,2-Dimethoxyethyl-2-O-[2-(benzyloxy)ethyl]-6-O-isobutyl-3,4-di-O-methyl-α-D-mannopyranosid [German] [ACD/IUPAC Name]
2-O-[2-(Benzyloxy)éthyl]-6-O-isobutyl-3,4-di-O-méthyl-α-D-mannopyranoside de 2,2-diméthoxyéthyle [French] [ACD/IUPAC Name]
α-D-Mannopyranoside, 2,2-dimethoxyethyl 3,4-di-O-methyl-6-O-(2-methylpropyl)-2-O-[2-(phenylmethoxy)ethyl]- [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: 542.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 205.2±30.0 °C
Index of Refraction: 1.494
Molar Refractivity: 128.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.80
ACD/KOC (pH 5.5): 658.43
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.80
ACD/KOC (pH 7.4): 658.43
Polar Surface Area: 83 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 440.1±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  50.29
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70461 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-020  atm-m3/mole
   Group Method:   1.25E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.582E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -17.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.4823
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0678  (months      )
   Biowin4 (Primary Survey Model) :   3.0629  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5265
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2274
 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):  4.65E-006 Pa (3.49E-008 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  1.94E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1061 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (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 = 0.417 (BCF = 2.614)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.478E+016  hours   (6.157E+014 days)
    Half-Life from Model Lake : 1.612E+017  hours   (6.717E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       2.8e-011        1.77         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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