ChemSpider 2D Image | 3-({(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-N,N-dimethyl-1-propanamine | C17H31NO6

3-({(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-N,N-dimethyl-1-propanamine

  • Molecular FormulaC17H31NO6
  • Average mass345.431 Da
  • Monoisotopic mass345.215149 Da
  • ChemSpider ID110629

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

3-({(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-N,N-dimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-({(3aR,5R,6S,6aR)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyltetrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-N,N-dimethyl-1-propanamine [ACD/IUPAC Name]
3-({(3aR,5R,6S,6aR)-5-[(4R)-2,2-Diméthyl-1,3-dioxolan-4-yl]-2,2-diméthyltétrahydrofuro[2,3-d][1,3]dioxol-6-yl}oxy)-N,N-diméthyl-1-propanamine [French] [ACD/IUPAC Name]
53914-14-0 [RN]
1,2:5,6-DI-O-ISOPROPYLIDENE-3-O-(3-DIMETHYLAMINOPROPYL)-A-D-GLUCOFURANOSE
1,2:5,6-DI-O-ISOPROPYLIDENE-3-O-(3-DIMETHYLAMINOPROPYL)-α-D-GLUCOFURANOSE
1,2:5,6-DI-O-ISOPROPYLIDENE-3-O-(3-DIMETHYLAMINOPROPYL)-α-D-GLUCOFURANOSE
1:2,5:6-Di-O-isopropylidene-3-O-(3-(dimethylamino)propyl)-α-D-glucofuranose
3-[[(3Ar,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-N,N-dimethylpropan-1-amine
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-(3-(dimethylamino)propyl)-, α-D-

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

SM 1212 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 109.7±25.9 °C
Index of Refraction: 1.505
Molar Refractivity: 88.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.10
Polar Surface Area: 59 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 40.1±5.0 dyne/cm
Molar Volume: 299.4±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.63E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-005 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):  8948
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35267 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.280E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -14.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.728
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0742
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7047  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6960  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0237
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7730
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 15.728
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9169 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (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 = 0.090 (BCF = 1.229)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.221E+013  hours   (9.253E+011 days)
    Half-Life from Model Lake : 2.423E+014  hours   (1.009E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.07e-010       1.81         1000       
   Water     46.7            4.32e+003    1000       
   Soil      53.2            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement