ChemSpider 2D Image | Leukotriene B4 dimethylamide | C22H37NO3

Leukotriene B4 dimethylamide

  • Molecular FormulaC22H37NO3
  • Average mass363.534 Da
  • Monoisotopic mass363.277344 Da
  • ChemSpider ID4446250
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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

Leukotriene B4 dimethylamide
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxy-N,N-dimethyl-6,8,10,14-eicosatetraenamide
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxy-N,N-dimethyl-6,8,10,14-icosatetraenamid [German] [ACD/IUPAC Name]
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxy-N,N-dimethyl-6,8,10,14-icosatetraenamide [ACD/IUPAC Name]
(5S,6Z,8E,10E,12R,14Z)-5,12-Dihydroxy-N,N-diméthyl-6,8,10,14-icosatétraénamide [French] [ACD/IUPAC Name]
6,8,10,14-Eicosatetraenamide, 5,12-dihydroxy-N,N-dimethyl-, (5S,6Z,8E,10E,12R,14Z)- [ACD/Index Name]
83024-92-4 [RN]
Leukotriene B4 dimethyl amide
[S-[R*,S*-(E,Z,E,Z)]]-5,12-dihydroxy-N,N-dimethyl-6,8,10,14-Eicosatetraenamide
LTB4 dimethyl amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LMFA03020011 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 536.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 93.5±6.0 kJ/mol
Flash Point: 278.2±30.1 °C
Index of Refraction: 1.518
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.58
ACD/KOC (pH 5.5): 1558.37
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.58
ACD/KOC (pH 7.4): 1558.37
Polar Surface Area: 61 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 366.3±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 9.97E-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):  0.3888
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.632 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.70E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -9.716  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2105
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9599  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0566  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4242
   Biowin6 (MITI Non-Linear Model):   0.1747
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7347
 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):  1.33E-008 Pa (9.97E-011 mm Hg)
  Log Koa (Koawin est  ): 14.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  226 
       Octanol/air (Koa) model:  84.3 
   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 = 271.3335 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 285.3935 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.382 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.984 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.833750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    26.402500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    87.621 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    62.503 Min (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    :  1428
      Log Koc:  3.155 

 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 = 2.015 (BCF = 103.5)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.7E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.375E+008  hours   (9.897E+006 days)
    Half-Life from Model Lake : 2.591E+009  hours   (1.08E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0463          0.574        1000       
   Water     19.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  15              3.24e+003    0          
     Persistence Time: 556 hr




                    

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