ChemSpider 2D Image | METHOXYPROPYLGLUCONAMIDE | C10H21NO7

METHOXYPROPYLGLUCONAMIDE

  • Molecular FormulaC10H21NO7
  • Average mass267.276 Da
  • Monoisotopic mass267.131805 Da
  • ChemSpider ID115723
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-methoxypropyl)hexanamid [German] [ACD/IUPAC Name]
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-methoxypropyl)hexanamid (non-preferred name) [German] [ACD/IUPAC Name]
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-methoxypropyl)hexanamide [ACD/IUPAC Name]
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-méthoxypropyl)hexanamide [French] [ACD/IUPAC Name]
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-methoxypropyl)hexanamide (non-preferred name) [ACD/IUPAC Name]
(2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxy-N-(3-méthoxypropyl)hexanamide (non-preferred name) [French] [ACD/IUPAC Name]
126094-21-1 [RN]
METHOXYPROPYLGLUCONAMIDE
3-methoxypropylgluconamide
D-Gluconamide, N-(3-methoxypropyl)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GON1S528TS [DBID]
UNII:GON1S528TS [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 644.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 109.0±6.0 kJ/mol
Flash Point: 343.7±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: -2.92
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 139 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 194.9±3.0 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) =  -2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-013  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  1e+006
       log Kow used: -2.74 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.330E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.74  (KowWin est)
  Log Kaw used:  -13.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2767
   Biowin2 (Non-Linear Model)     :   0.9831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3455  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3051  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8462
   Biowin6 (MITI Non-Linear Model):   0.8752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0358
 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):  2.4E-009 Pa (1.8E-011 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+003 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1699 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.490 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.18E+012  hours   (9.085E+010 days)
    Half-Life from Model Lake : 2.379E+013  hours   (9.911E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00107         2.98         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 387 hr




                    

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