ChemSpider 2D Image | (4Z)-6-[(2S,4S,5R)-2-[2-(4-Bromophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid | C24H28BrNO5

(4Z)-6-[(2S,4S,5R)-2-[2-(4-Bromophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid

  • Molecular FormulaC24H28BrNO5
  • Average mass490.387 Da
  • Monoisotopic mass489.115082 Da
  • ChemSpider ID8226808

  • 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

(4Z)-6-[(2S,4S,5R)-2-[2-(4-Bromophenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexenoic acid [ACD/IUPAC Name]
(4Z)-6-[(2S,4S,5R)-2-[2-(4-Bromphenoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexensäure [German] [ACD/IUPAC Name]
4-Hexenoic acid, 6-[(2S,4S,5R)-2-[1-(4-bromophenoxy)-1-methylethyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-, (4Z)- [ACD/Index Name]
Acide (4Z)-6-[(2S,4S,5R)-2-[2-(4-bromophénoxy)-2-propanyl]-4-(3-pyridinyl)-1,3-dioxan-5-yl]-4-hexénoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 619.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 121.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.69
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 155.41
ACD/KOC (pH 5.5): 664.63
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 2.76
ACD/KOC (pH 7.4): 11.78
Polar Surface Area: 78 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 372.1±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) =  5.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-012  (Modified Grain method)
    Subcooled liquid VP: 7.85E-010 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):  0.8694
       log Kow used: 5.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9912 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.40E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.694E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.47  (KowWin est)
  Log Kaw used:  -13.857  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.327
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4249
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8423  (months      )
   Biowin4 (Primary Survey Model) :   3.2577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0955
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0065
 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):  1.05E-007 Pa (7.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.327
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.7 
       Octanol/air (Koa) model:  5.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7601 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 132.3601 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.029 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.970 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3940
      Log Koc:  3.595 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.4E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.813E+012  hours   (1.589E+011 days)
    Half-Life from Model Lake :  4.16E+013  hours   (1.733E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              87.89  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.15  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       1.99e-006       1.04         1000       
   Water     4.17            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.8            1.3e+004     0          
     Persistence Time: 4.24e+003 hr

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