Found 1 result

Search term: LJAJLOCYYSMBMX-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-({[6-(4-Biphenylyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid | C23H28O5S

2-({[6-(4-Biphenylyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid

  • Molecular FormulaC23H28O5S
  • Average mass416.530 Da
  • Monoisotopic mass416.165741 Da
  • ChemSpider ID8915970

More details:

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

2-({[6-(4-Biphenylyl)hexyl]sulfanyl}methyl)-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
2-({[6-(4-Biphenylyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid [ACD/IUPAC Name]
2-({[6-(biphenyl-4-yl)hexyl]sulfanyl}methyl)-2-hydroxybutanedioic acid
Acide 2-({[6-(4-biphénylyl)hexyl]sulfanyl}méthyl)-2-hydroxysuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[(6-[1,1'-biphenyl]-4-ylhexyl)thio]methyl]-2-hydroxy- [ACD/Index Name]
2-(6-Biphenyl-4-yl-hexylsulfanylmethyl)-2-hydroxy-succinic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL333104/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.9±3.0 kJ/mol
Flash Point: 330.1±31.5 °C
Index of Refraction: 1.597
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 4.14
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 336.9±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-016  (Modified Grain method)
    Subcooled liquid VP: 7.11E-014 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):  0.4907
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39475 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 :   3.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -13.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.2755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8008  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2671
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2949
 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):  9.48E-012 Pa (7.11E-014 mm Hg)
  Log Koa (Koawin est  ): 18.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16E+005 
       Octanol/air (Koa) model:  1.21E+006 
   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 =  56.5017 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.573E+004
      Log Koc:  4.746 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.918E+012  hours   (1.632E+011 days)
    Half-Life from Model Lake : 4.274E+013  hours   (1.781E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0329          4.54         1000       
   Water     9.97            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

Click to predict properties on the Chemicalize site


Advertisement