ChemSpider 2D Image | 2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}succinic acid | C19H30O4S

2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}succinic acid

  • Molecular FormulaC19H30O4S
  • Average mass354.504 Da
  • Monoisotopic mass354.186493 Da
  • ChemSpider ID8445030

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}bernsteinsäure [German] [ACD/IUPAC Name]
2-{[(2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrien-1-yl]sulfanyl}succinic acid [ACD/IUPAC Name]
Acide 2-{[(2E,6E)-3,7,11-triméthyl-2,6,10-dodécatrién-1-yl]sulfanyl}succinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[(2E,6E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]thio]- [ACD/Index Name]
2-(((2E,6E)-3,7,11-Trimethyldodeca-2,6,10-trien-1-yl)thio)succinic acid
410078-70-5 [RN]
BUTANEDIOIC ACID, [[(2E,6E)-3,7,11-TRIMETHYL-2,6,10-DODECATRIENYL]THIO]-

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

Density: 1.1±0.1 g/cm3
Boiling Point: 480.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 244.3±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 100.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.45
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 16.39
ACD/KOC (pH 5.5): 40.80
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 326.0±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-010  (Modified Grain method)
    Subcooled liquid VP: 4.38E-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):  0.2128
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.68631 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 :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.306E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.3232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1450  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2858
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6609
 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):  5.84E-006 Pa (4.38E-008 mm Hg)
  Log Koa (Koawin est  ): 15.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.514 
       Octanol/air (Koa) model:  805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 290.6854 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.493 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.000000 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.793 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.963 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.872E+004
      Log Koc:  4.837 

 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: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.233E+008  hours   (1.347E+007 days)
    Half-Life from Model Lake : 3.527E+009  hours   (1.469E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00102         0.172        1000       
   Water     8.4             360          1000       
   Soil      55.9            720          1000       
   Sediment  35.7            3.24e+003    0          
     Persistence Time: 1.1e+003 hr

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