ChemSpider 2D Image | 3-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-beta-D-glucopyranoside | C18H25NO7

3-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-β-D-glucopyranoside

  • Molecular FormulaC18H25NO7
  • Average mass367.394 Da
  • Monoisotopic mass367.163116 Da
  • ChemSpider ID7828628

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-Acétamido-2-désoxy-4,6-O-isopropylidène-β-D-glucopyranoside de 3-méthoxyphényle [French] [ACD/IUPAC Name]
3-Methoxyphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-β-D-glucopyranoside [ACD/IUPAC Name]
3-Methoxyphenyl-2-acetamido-2-desoxy-4,6-O-isopropyliden-β-D-glucopyranosid [German] [ACD/IUPAC Name]
β-D-Glucopyranoside, 3-methoxyphenyl 2-(acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)- [ACD/Index Name]
957491-57-5 [RN]
AKOS002688229
CHEMBL1902954
HMS2365H18
KKDNZDNZSHFBCX-WRQOLXDDSA-N
MCULE-7199353533
More...

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

AF-399/41692674 [DBID]
MLS000548118 [DBID]
SMR000114030 [DBID]
ZINC04185060 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 598.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.8±3.0 kJ/mol
    Flash Point: 316.0±30.1 °C
    Index of Refraction: 1.561
    Molar Refractivity: 92.1±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.36
    ACD/BCF (pH 5.5): 6.34
    ACD/KOC (pH 5.5): 130.54
    ACD/LogD (pH 7.4): 1.36
    ACD/BCF (pH 7.4): 6.34
    ACD/KOC (pH 7.4): 130.54
    Polar Surface Area: 95 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 51.3±5.0 dyne/cm
    Molar Volume: 284.7±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4E-013  (Modified Grain method)
    Subcooled liquid VP: 5.02E-011 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):  131.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -20.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0207
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1386  (months      )
   Biowin4 (Primary Survey Model) :   3.6241  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4858
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9717
 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):  6.69E-009 Pa (5.02E-011 mm Hg)
  Log Koa (Koawin est  ): 21.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  448 
       Octanol/air (Koa) model:  2.23E+009 
   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 = 281.3784 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.369 Min
   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    :  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 = 0.714 (BCF = 5.179)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.034E+018  hours   (2.514E+017 days)
    Half-Life from Model Lake : 6.582E+019  hours   (2.743E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       3.74e-011       0.912        1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement