ChemSpider 2D Image | (E)-ajoene | C9H14OS3

(E)-ajoene

  • Molecular FormulaC9H14OS3
  • Average mass234.402 Da
  • Monoisotopic mass234.020676 Da
  • ChemSpider ID4533332

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-ajoene
(1E)-1-(Allyldisulfanyl)-3-(allylsulfinyl)-1-propen [German] [ACD/IUPAC Name]
(1E)-1-(Allyldisulfanyl)-3-(allylsulfinyl)-1-propene [ACD/IUPAC Name]
(1E)-1-(Allyldisulfanyl)-3-(allylsulfinyl)-1-propène [French] [ACD/IUPAC Name]
(1E)-1-(prop-2-en-1-yldisulfanyl)-3-(prop-2-en-1-ylsulfinyl)prop-1-ene
92284-99-6 [RN]
ajoene [Wiki]
AJOENE, (E)-
Ajoene, trans-
Disulfide, 2-propen-1-yl (1E)-3-(2-propen-1-ylsulfinyl)-1-propen-1-yl [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS003903 [DBID]
AIDS-003903 [DBID]
NSC 614554 [DBID]
NSC614554 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 376.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.2±27.9 °C
Index of Refraction: 1.603
Molar Refractivity: 68.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.81
ACD/BCF (pH 5.5): 80.84
ACD/KOC (pH 5.5): 807.40
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.84
ACD/KOC (pH 7.4): 807.40
Polar Surface Area: 87 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 198.3±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000138 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):  327.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -6.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4208
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6812  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5096  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2126
   Biowin6 (MITI Non-Linear Model):   0.0616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3259
 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):  0.0184 Pa (0.000138 mm Hg)
  Log Koa (Koawin est  ): 8.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000163 
       Octanol/air (Koa) model:  0.000185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00585 
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.0146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.8556 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 423.4556 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   18.519 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   18.186 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.968750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     3.537500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   555.870 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   466.498 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1196
      Log Koc:  3.078 

 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 = 1.054 (BCF = 11.31)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+005  hours   (6034 days)
    Half-Life from Model Lake :  1.58E+006  hours   (6.583E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.0197          0.579        1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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