ChemSpider 2D Image | (2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate | C18H38NO5P

(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate

  • Molecular FormulaC18H38NO5P
  • Average mass379.472 Da
  • Monoisotopic mass379.248749 Da
  • ChemSpider ID4446673
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yl dihydrogen phosphate [ACD/IUPAC Name]
(2S,3R,4E)-2-Amino-3-hydroxy-4-octadecen-1-yldihydrogenphosphat [German] [ACD/IUPAC Name]
(2S,3R,4E)-2-Amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
(2S,3R,4E)-2-ammonio-3-hydroxyoctadec-4-en-1-yl hydrogen phosphate
4-Octadecene-1,3-diol, 2-amino-, 1-(dihydrogen phosphate), (2S,3R,4E)- [ACD/Index Name]
Dihydrogénophosphate de (2S,3R,4E)-2-amino-3-hydroxy-4-octadécén-1-yle [French] [ACD/IUPAC Name]
(2-amino-3-hydroxy-octadec-4-enoxy)phosphonic acid
(2S,3R,4E)-2-amino-4-octadecene-1,3-diol 1-(dihydrogen phosphate)
(2S,3R,E)-2-amino-3-hydroxyoctadec-4-en-1-yl dihydrogen phosphate
(2S,3R,E)-2-Amino-3-hydroxyoctadec-4-enyl dihydrogen phosphate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D3439_SIGMA [DBID]
LMSP01050001 [DBID]
nchembio804-comp1 [DBID]
S9666_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 548.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 95.2±6.0 kJ/mol
Flash Point: 285.7±32.9 °C
Index of Refraction: 1.501
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 2.22
ACD/KOC (pH 5.5): 10.06
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.01
Polar Surface Area: 123 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 346.7±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  8.254
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.437 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Surfactants-anionic
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -16.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9879
   Biowin2 (Non-Linear Model)     :   0.8444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8433  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7420  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3315
   Biowin6 (MITI Non-Linear Model):   0.0954
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6080
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 20.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1.32E+008 
   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 = 153.6137 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 161.2137 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.836 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.796 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    :  1.715E+005
      Log Koc:  5.234 

 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 = 1.640 (BCF = 43.61)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+015  hours   (4.781E+013 days)
    Half-Life from Model Lake : 1.252E+016  hours   (5.216E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       1.65e-007       0.934        1000       
   Water     15.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  4.06            3.24e+003    0          
     Persistence Time: 813 hr




                    

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