ChemSpider 2D Image | 1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL | C22H41NO7

1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL

  • Molecular FormulaC22H41NO7
  • Average mass431.563 Da
  • Monoisotopic mass431.288300 Da
  • ChemSpider ID395814

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1,5-ANHYDRO-2-C-(CARBOXYMETHYL-N-HYDROXYAMIDE)-2-DEOXY-3-O-MYRISTOYL-D-GLUCITOL
1,5-Anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-tetradecanoyl-D-glucitol [ACD/IUPAC Name]
1,5-Anhydro-2-desoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-tetradecanoyl-D-glucitol [German] [ACD/IUPAC Name]
1,5-Anhydro-2-désoxy-2-[2-(hydroxyamino)-2-oxoéthyl]-3-O-tetradecanoyl-D-glucitol [French] [ACD/IUPAC Name]
D-Glucitol, 1,5-anhydro-2-deoxy-2-[2-(hydroxyamino)-2-oxoethyl]-3-O-(1-oxotetradecyl)- [ACD/Index Name]
TUX

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

TU-514 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.512
Molar Refractivity: 113.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 3.90
ACD/BCF (pH 5.5): 544.77
ACD/KOC (pH 5.5): 3163.48
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 538.21
ACD/KOC (pH 7.4): 3125.39
Polar Surface Area: 125 Å2
Polarizability: 45.1±0.5 10-24cm3
Surface Tension: 49.2±5.0 dyne/cm
Molar Volume: 379.0±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-018  (Modified Grain method)
    Subcooled liquid VP: 1.22E-015 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):  0.7877
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  777.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -18.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.8334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9723  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8574
   Biowin6 (MITI Non-Linear Model):   0.5412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0206
 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):  1.63E-013 Pa (1.22E-015 mm Hg)
  Log Koa (Koawin est  ): 22.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E+007 
       Octanol/air (Koa) model:  9.77E+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 =  98.9169 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.298 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    :  84.13
      Log Koc:  1.925 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.613E-004  L/mol-sec
  Kb Half-Life at pH 8:      33.212  years  
  Kb Half-Life at pH 7:     332.118  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.359 (BCF = 228.6)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  5.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.123E+017  hours   (8.845E+015 days)
    Half-Life from Model Lake : 2.316E+018  hours   (9.649E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              28.71  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.000135        2.59         1000       
   Water     15.7            360          1000       
   Soil      82.4            720          1000       
   Sediment  1.87            3.24e+003    0          
     Persistence Time: 795 hr

Click to predict properties on the Chemicalize site


Advertisement