ChemSpider 2D Image | (1S)-1,4-Anhydro-3-deoxy-1-[(3E)-9-hydroxy-3-methyl-3-nonen-7-yn-1-yl]-5,6-O-isopropylidene-2-O-(methoxymethyl)-2-C-methyl-D-ribo-hexitol | C22H36O6

(1S)-1,4-Anhydro-3-deoxy-1-[(3E)-9-hydroxy-3-methyl-3-nonen-7-yn-1-yl]-5,6-O-isopropylidene-2-O-(methoxymethyl)-2-C-methyl-D-ribo-hexitol

  • Molecular FormulaC22H36O6
  • Average mass396.518 Da
  • Monoisotopic mass396.251190 Da
  • ChemSpider ID9558826

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1,4-Anhydro-3-deoxy-1-[(3E)-9-hydroxy-3-methyl-3-nonen-7-yn-1-yl]-5,6-O-isopropylidene-2-O-(methoxymethyl)-2-C-methyl-D-ribo-hexitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-3-desoxy-1-[(3E)-9-hydroxy-3-methyl-3-nonen-7-in-1-yl]-5,6-O-isopropyliden-2-O-(methoxymethyl)-2-C-methyl-D-ribo-hexitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-3-désoxy-1-[(3E)-9-hydroxy-3-méthyl-3-nonén-7-yn-1-yl]-5,6-O-isopropylidène-2-O-(méthoxyméthyl)-2-C-méthyl-D-ribo-hexitol [French] [ACD/IUPAC Name]
D-ribo-Hexitol, 1,4-anhydro-3-deoxy-1-C-[(3E)-9-hydroxy-3-methyl-3-nonen-7-yn-1-yl]-2-O-(methoxymethyl)-2-C-methyl-5,6-O-(1-methylethylidene)-, (1S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 487.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 86.8±6.0 kJ/mol
Flash Point: 248.8±28.7 °C
Index of Refraction: 1.512
Molar Refractivity: 107.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.21
ACD/KOC (pH 5.5): 1489.63
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.21
ACD/KOC (pH 7.4): 1489.63
Polar Surface Area: 66 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 359.2±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.3E-009 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):  9.343
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  214.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.049E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -13.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.3872
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0153  (months      )
   Biowin4 (Primary Survey Model) :   3.0495  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2177
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4230
 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):  3.07E-007 Pa (2.3E-009 mm Hg)
  Log Koa (Koawin est  ): 17.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78 
       Octanol/air (Koa) model:  5.09E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.5606 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.002998 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.375 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (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 = 2.047 (BCF = 111.5)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.662E+012  hours   (1.109E+011 days)
    Half-Life from Model Lake : 2.904E+013  hours   (1.21E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              14.72  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       1.06e-006       0.434        1000       
   Water     9.08            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.932           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement