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]
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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


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