ChemSpider 2D Image | HECAMEG | C15H29NO7

HECAMEG

  • Molecular FormulaC15H29NO7
  • Average mass335.393 Da
  • Monoisotopic mass335.194397 Da
  • ChemSpider ID2015717
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

((2R,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-methoxytetrahydro-2H-pyran-2-yl)methyl heptylcarbamate
115457-83-5 [RN]
6-O-(Heptylcarbamoyl)-α-D-glucopyranoside de méthyle [French] [ACD/IUPAC Name]
6-O-(N-Heptylcarbamoyl)-methyl-α-D-glucopyranoside
HECAMEG
Methyl 6-O-(heptylcarbamoyl)-α-D-glucopyranoside [ACD/IUPAC Name]
methyl-?-D-glucopyranoside 6-(heptylcarbamate)
Methyl-6-O-(heptylcarbamoyl)-α-D-glucopyranosid [German] [ACD/IUPAC Name]
MFCD00077425
α-D-Glucopyranoside, methyl, 6-(heptylcarbamate) [ACD/Index Name]
More...

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

3560078 [DBID]
72L66T594H [DBID]
67328_FLUKA [DBID]
UNII:72L66T594H [DBID]
UNII-72L66T594H [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 503.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±6.0 kJ/mol
    Flash Point: 258.5±30.1 °C
    Index of Refraction: 1.514
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 2.95
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.72
    ACD/KOC (pH 5.5): 190.12
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.72
    ACD/KOC (pH 7.4): 190.12
    Polar Surface Area: 117 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 51.0±5.0 dyne/cm
    Molar Volume: 275.7±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) =  1.77
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  461.88  (Adapted Stein & Brown method)
        Melting Pt (deg C):  185.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.22E-012  (Modified Grain method)
        Subcooled liquid VP: 3.41E-010 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):  235.4
           log Kow used: 1.77 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.75E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.354E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.77  (KowWin est)
      Log Kaw used:  -15.949  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.719
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5573
       Biowin2 (Non-Linear Model)     :   0.0827
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1722  (weeks       )
       Biowin4 (Primary Survey Model) :   4.1954  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5662
       Biowin6 (MITI Non-Linear Model):   0.1763
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6222
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.55E-008 Pa (3.41E-010 mm Hg)
      Log Koa (Koawin est  ): 17.719
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  66 
           Octanol/air (Koa) model:  1.29E+005 
       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 =  82.5033 E-12 cm3/molecule-sec
          Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.556 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]:
      Total Kb for pH > 8 at 25 deg C :  4.032E-004  L/mol-sec
      Kb Half-Life at pH 8:      54.474  years  
      Kb Half-Life at pH 7:     544.743  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.660 (BCF = 4.567)
           log Kow used: 1.77 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.75E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.899E+014  hours   (1.625E+013 days)
        Half-Life from Model Lake : 4.254E+015  hours   (1.772E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.08  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.99  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       1.78e-007       3.11         1000       
       Water     25.6            360          1000       
       Soil      74.4            720          1000       
       Sediment  0.0726          3.24e+003    0          
         Persistence Time: 683 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement