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ChemSpider 2D Image | 2-({[6-(2,3-Dichlorophenyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid | C17H22Cl2O5S

2-({[6-(2,3-Dichlorophenyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid

  • Molecular FormulaC17H22Cl2O5S
  • Average mass409.325 Da
  • Monoisotopic mass408.056488 Da
  • ChemSpider ID8748930

More details:

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

2-({[6-(2,3-dichlorophenyl)hexyl]sulfanyl}methyl)-2-hydroxybutanedioic acid
2-({[6-(2,3-Dichlorophenyl)hexyl]sulfanyl}methyl)-2-hydroxysuccinic acid [ACD/IUPAC Name]
2-({[6-(2,3-Dichlorphenyl)hexyl]sulfanyl}methyl)-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
Acide 2-({[6-(2,3-dichlorophényl)hexyl]sulfanyl}méthyl)-2-hydroxysuccinique [French] [ACD/IUPAC Name]
Butanedioic acid, 2-[[[6-(2,3-dichlorophenyl)hexyl]thio]methyl]-2-hydroxy- [ACD/Index Name]
2-[6-(2,3-Dichloro-phenyl)-hexylsulfanylmethyl]-2-hydroxy-succinic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 578.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 303.5±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 99.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.56
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 295.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-014  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  1.385
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2492 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 :   2.18E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.194E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -13.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2515
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1553
 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):  7.64E-010 Pa (5.73E-012 mm Hg)
  Log Koa (Koawin est  ): 17.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.93E+003 
       Octanol/air (Koa) model:  5.62E+004 
   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 =  49.9826 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 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    :  4033
      Log Koc:  3.606 

 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: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.434E+011  hours   (2.264E+010 days)
    Half-Life from Model Lake : 5.928E+012  hours   (2.47E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.00363         5.14         1000       
   Water     10.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.11            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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