ChemSpider 2D Image | 2,5-Dimethylphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-beta-D-glucopyranoside | C19H27NO6

2,5-Dimethylphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-β-D-glucopyranoside

  • Molecular FormulaC19H27NO6
  • Average mass365.421 Da
  • Monoisotopic mass365.183838 Da
  • ChemSpider ID5433456
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

2,5-Dimethylphenyl 2-acetamido-2-deoxy-4,6-O-isopropylidene-β-D-glucopyranoside [ACD/IUPAC Name]
2,5-Dimethylphenyl-2-acetamido-2-desoxy-4,6-O-isopropyliden-β-D-glucopyranosid [German] [ACD/IUPAC Name]
2-Acétamido-2-désoxy-4,6-O-isopropylidène-β-D-glucopyranoside de 2,5-diméthylphényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2,5-dimethylphenyl 2-(acetylamino)-2-deoxy-4,6-O-(1-methylethylidene)- [ACD/Index Name]
956187-59-0 [RN]
AC1OEKP7
AKOS002688205
MCULE-2617120270
MolPort-000-189-994
N-[(4aR,6S,7R,8R,8aS)-6-(2,5-dimethylphenoxy)-8-hydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04042772 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 584.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 307.1±30.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 95.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.70
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.07
    ACD/KOC (pH 5.5): 339.17
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.07
    ACD/KOC (pH 7.4): 339.17
    Polar Surface Area: 86 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 294.3±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) =  2.85
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  518.17  (Adapted Stein & Brown method)
        Melting Pt (deg C):  221.08  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.15E-013  (Modified Grain method)
        Subcooled liquid VP: 5.19E-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):  18.38
           log Kow used: 2.85 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  9107.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.84E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.086E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.85  (KowWin est)
      Log Kaw used:  -18.804  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  21.654
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.0423
       Biowin2 (Non-Linear Model)     :   0.0009
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0514  (months      )
       Biowin4 (Primary Survey Model) :   3.4128  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3708
       Biowin6 (MITI Non-Linear Model):   0.0161
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.7183
     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):  6.92E-009 Pa (5.19E-011 mm Hg)
      Log Koa (Koawin est  ): 21.654
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  434 
           Octanol/air (Koa) model:  1.11E+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 = 149.6385 E-12 cm3/molecule-sec
          Half-Life =     0.071 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    :  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 = 1.495 (BCF = 31.25)
           log Kow used: 2.85 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.84E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.915E+017  hours   (1.214E+016 days)
        Half-Life from Model Lake :  3.18E+018  hours   (1.325E+017 days)
    
     Removal In Wastewater Treatment:
        Total removal:               4.60  percent
        Total biodegradation:        0.11  percent
        Total sludge adsorption:     4.48  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       5.01e-010       1.72         1000       
       Water     11.5            1.44e+003    1000       
       Soil      88.3            2.88e+003    1000       
       Sediment  0.204           1.3e+004     0          
         Persistence Time: 2.61e+003 hr
    
    
    
    
                        

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