ChemSpider 2D Image | bongkrek acid | C28H38O7

bongkrek acid

  • Molecular FormulaC28H38O7
  • Average mass486.597 Da
  • Monoisotopic mass486.261749 Da
  • ChemSpider ID4938689
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


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(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaendisäure [German] [ACD/IUPAC Name]
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic acid [ACD/IUPAC Name]
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioato(2-)
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyldocosa-2,4,8,10,14,18,20-heptaenedioic acid
[R-[R*,S*-(E,Z,Z,E,E,Z,E)]]-20-(Carboxymethyl)-6-methoxy-2,5,17-trimethyl-2,4,8,10,14,18,20-docosaheptaenedioic Acid
11076-19-0 [RN]
2,4,8,10,14,18,20-Docosaheptaenedioic acid, 20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-, (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)- [ACD/Index Name]
Acide (2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxyméthyl)-6-méthoxy-2,5,17-triméthyl-2,4,8,10,14,18,20-docosaheptaènedioïque [French] [ACD/IUPAC Name]
bongkrek acid [Wiki]
(2E,4Z,6R,8Z,10E,14E,17S,18E,20Z)-20-(carboxymethyl)-6-methoxy-2,5,17-trimethyl-docosa-2,4,8,10,14,18,20-heptaenedioic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

B6179_SIGMA [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 715.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 113.8±6.0 kJ/mol
Flash Point: 231.0±26.4 °C
Index of Refraction: 1.545
Molar Refractivity: 138.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 5.82
ACD/KOC (pH 5.5): 19.28
ACD/LogD (pH 7.4): -0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 436.4±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-015  (Modified Grain method)
    Subcooled liquid VP: 2.92E-012 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):  0.002044
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15467 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -14.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3866
   Biowin2 (Non-Linear Model)     :   0.0045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2090  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2926  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1896
 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):  3.89E-010 Pa (2.92E-012 mm Hg)
  Log Koa (Koawin est  ): 22.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E+003 
       Octanol/air (Koa) model:  2.79E+009 
   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 = 380.9667 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 388.5667 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   20.215 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   19.819 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   301.668762 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =   308.668762 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     5.470 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.346 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    :  2.591E+006
      Log Koc:  6.413 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.229E+013  hours   (2.179E+012 days)
    Half-Life from Model Lake : 5.704E+014  hours   (2.377E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000127        0.0803       1000       
   Water     3.46            360          1000       
   Soil      40.8            720          1000       
   Sediment  55.8            3.24e+003    0          
     Persistence Time: 1.57e+003 hr




                    

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