ChemSpider 2D Image | (3S,4S,5R)-3-Amino-5-[(2E)-2-hexadecen-1-yl]-4-hydroxy-3-(hydroxymethyl)dihydro-2(3H)-furanone | C21H39NO4

(3S,4S,5R)-3-Amino-5-[(2E)-2-hexadecen-1-yl]-4-hydroxy-3-(hydroxymethyl)dihydro-2(3H)-furanone

  • Molecular FormulaC21H39NO4
  • Average mass369.539 Da
  • Monoisotopic mass369.287903 Da
  • ChemSpider ID8842160

  • 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,4S,5R)-3-Amino-5-[(2E)-2-hexadecen-1-yl]-4-hydroxy-3-(hydroxymethyl)dihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3S,4S,5R)-3-Amino-5-[(2E)-2-hexadecen-1-yl]-4-hydroxy-3-(hydroxymethyl)dihydro-2(3H)-furanone [ACD/IUPAC Name]
(3S,4S,5R)-3-Amino-5-[(2E)-2-hexadécén-1-yl]-4-hydroxy-3-(hydroxyméthyl)dihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(3S,4S,5R)-3-amino-5-[(2E)-hexadec-2-en-1-yl]-4-hydroxy-3-(hydroxymethyl)dihydrofuran-2(3H)-one
2(3H)-Furanone, 3-amino-5-[(2E)-2-hexadecen-1-yl]dihydro-4-hydroxy-3-(hydroxymethyl)-, (3S,4S,5R)- [ACD/Index Name]
(3S,4S,5R)-3-Amino-5-((E)-hexadec-2-enyl)-4-hydroxy-3-hydroxymethyl-dihydro-furan-2-one

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

Density: 1.0±0.1 g/cm3
Boiling Point: 533.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.1±6.0 kJ/mol
Flash Point: 276.6±30.1 °C
Index of Refraction: 1.499
Molar Refractivity: 105.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 2888.28
ACD/KOC (pH 5.5): 7456.36
ACD/LogD (pH 7.4): 5.52
ACD/BCF (pH 7.4): 9178.13
ACD/KOC (pH 7.4): 23694.17
Polar Surface Area: 93 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 360.1±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-014  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.8255
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.219E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -8.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1416
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9533  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9613  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1091
   Biowin6 (MITI Non-Linear Model):   0.9052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0149
 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):  1.41E-009 Pa (1.06E-011 mm Hg)
  Log Koa (Koawin est  ): 14.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12E+003 
       Octanol/air (Koa) model:  74.6 
   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 = 109.0250 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 116.6250 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.177 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.101 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    :  674.4
      Log Koc:  2.829 

 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 = 2.596 (BCF = 394.4)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+007  hours   (1.533E+006 days)
    Half-Life from Model Lake : 4.013E+008  hours   (1.672E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0649          1.11         1000       
   Water     11.4            360          1000       
   Soil      46.5            720          1000       
   Sediment  42              3.24e+003    0          
     Persistence Time: 775 hr

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