ChemSpider 2D Image | {(3S,4R,5R)-3-Acetamido-4-acetoxy-5-[(2E)-2-hexadecen-1-yl]-2-oxotetrahydro-3-furanyl}methyl acetate | C27H45NO7

{(3S,4R,5R)-3-Acetamido-4-acetoxy-5-[(2E)-2-hexadecen-1-yl]-2-oxotetrahydro-3-furanyl}methyl acetate

  • Molecular FormulaC27H45NO7
  • Average mass495.649 Da
  • Monoisotopic mass495.319611 Da
  • ChemSpider ID8566531

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

{(3S,4R,5R)-3-Acetamido-4-acetoxy-5-[(2E)-2-hexadecen-1-yl]-2-oxotetrahydro-3-furanyl}methyl acetate [ACD/IUPAC Name]
{(3S,4R,5R)-3-Acetamido-4-acetoxy-5-[(2E)-2-hexadecen-1-yl]-2-oxotetrahydro-3-furanyl}methyl-acetat [German] [ACD/IUPAC Name]
Acetamide, N-[(3S,4R,5R)-4-(acetyloxy)-3-[(acetyloxy)methyl]-5-[(2E)-2-hexadecen-1-yl]tetrahydro-2-oxo-3-furanyl]- [ACD/Index Name]
Acétate de {(3S,4R,5R)-3-acétamido-4-acétoxy-5-[(2E)-2-hexadécén-1-yl]-2-oxotétrahydro-3-furanyl}méthyle [French] [ACD/IUPAC 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: 630.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.8±31.5 °C
Index of Refraction: 1.496
Molar Refractivity: 134.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 7.15
ACD/LogD (pH 5.5): 6.83
ACD/BCF (pH 5.5): 90945.61
ACD/KOC (pH 5.5): 123331.90
ACD/LogD (pH 7.4): 6.83
ACD/BCF (pH 7.4): 90944.91
ACD/KOC (pH 7.4): 123330.95
Polar Surface Area: 108 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 42.2±5.0 dyne/cm
Molar Volume: 459.9±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) =  6.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-014  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  0.003707
       log Kow used: 6.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.22  (KowWin est)
  Log Kaw used:  -10.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1688
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5565  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1937
   Biowin6 (MITI Non-Linear Model):   0.9387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1092
 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):  5.01E-009 Pa (3.76E-011 mm Hg)
  Log Koa (Koawin est  ): 16.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  598 
       Octanol/air (Koa) model:  2.37E+004 
   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 =  87.6796 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.2796 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.464 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.347 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  9.175E+005
      Log Koc:  5.963 

 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 = 2.591 (BCF = 390)
       log Kow used: 6.22 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.096E+009  hours   (1.29E+008 days)
    Half-Life from Model Lake : 3.378E+010  hours   (1.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.90  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.12  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       0.0158          1.23         1000       
   Water     3.13            900          1000       
   Soil      36.4            1.8e+003     1000       
   Sediment  60.5            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

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