ChemSpider 2D Image | (4E,14Z)-2-Amino-4,14-octadecadiene-1,3-diol | C18H35NO2

(4E,14Z)-2-Amino-4,14-octadecadiene-1,3-diol

  • Molecular FormulaC18H35NO2
  • Average mass297.476 Da
  • Monoisotopic mass297.266785 Da
  • ChemSpider ID4952479

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,14Z)-2-Amino-4,14-octadecadien-1,3-diol [German] [ACD/IUPAC Name]
(4E,14Z)-2-Amino-4,14-octadecadiene-1,3-diol [ACD/IUPAC Name]
(4E,14Z)-2-Amino-4,14-octadécadiène-1,3-diol [French] [ACD/IUPAC Name]
4,14-Octadecadiene-1,3-diol, 2-amino-, (4E,14Z)- [ACD/Index Name]
(4E,14Z)-2-AMINOOCTADECA-4,14-DIENE-1,3-DIOL
25696-03-1 [RN]
26047-17-6 [RN]
4,14-Octadecadiene-1,3-diol, 2-amino-, (R-(R*,S*-(E,Z)))-
Sphingadienine

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

Density: 1.0±0.1 g/cm3
Boiling Point: 445.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±6.0 kJ/mol
Flash Point: 223.4±28.7 °C
Index of Refraction: 1.501
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.88
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 1.38
ACD/KOC (pH 5.5): 6.10
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 21.11
ACD/KOC (pH 7.4): 93.54
Polar Surface Area: 66 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 312.3±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-009  (Modified Grain method)
    Subcooled liquid VP: 2.15E-008 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):  3.749
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.242E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1856
   Biowin2 (Non-Linear Model)     :   0.9815
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6501
   Biowin6 (MITI Non-Linear Model):   0.5793
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5417
 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):  2.87E-006 Pa (2.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  1.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.9892 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 202.1891 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.686 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.635 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  783.6
      Log Koc:  2.894 

 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 = 2.392 (BCF = 246.3)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+006  hours   (4.347E+004 days)
    Half-Life from Model Lake : 1.138E+007  hours   (4.742E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       0.0392          0.597        1000       
   Water     14.4            360          1000       
   Soil      54.1            720          1000       
   Sediment  31.5            3.24e+003    0          
     Persistence Time: 678 hr

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