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Search term: MF = 'C_{14}H_{10}Cl_{2}O_{2}S'
ChemSpider 2D Image | {2-[(2,5-Dichlorophenyl)sulfanyl]phenyl}acetic acid | C14H10Cl2O2S

{2-[(2,5-Dichlorophenyl)sulfanyl]phenyl}acetic acid

  • Molecular FormulaC14H10Cl2O2S
  • Average mass313.199 Da
  • Monoisotopic mass311.977844 Da
  • ChemSpider ID722419

More details:

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

{2-[(2,5-Dichlorophenyl)sulfanyl]phenyl}acetic acid [ACD/IUPAC Name]
{2-[(2,5-Dichlorphenyl)sulfanyl]phenyl}essigsäure [German] [ACD/IUPAC Name]
Acide {2-[(2,5-dichlorophényl)sulfanyl]phényl}acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, 2-[(2,5-dichlorophenyl)thio]- [ACD/Index Name]
2-(2-((2,5-dichlorophenyl)thio)phenyl)acetic acid
2-[2-(2,5-dichlorophenyl)sulfanylphenyl]acetic acid
51723-35-4 [RN]
AC1LGUCG
AGN-PC-0JWN3R
AKOS005067396
More...

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

AE-641/30103059 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 423.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 210.1±28.7 °C
    Index of Refraction: 1.674
    Molar Refractivity: 80.0±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.00
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 219.80
    ACD/KOC (pH 5.5): 663.83
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 3.84
    ACD/KOC (pH 7.4): 11.58
    Polar Surface Area: 63 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 64.5±5.0 dyne/cm
    Molar Volume: 213.4±5.0 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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-006 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):  1.33
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1946 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 :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.420E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.249
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3610
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3836  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3822  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0243
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5715
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 13.249
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  4.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7670 E-12 cm3/molecule-sec
      Half-Life =     0.638 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4885
      Log Koc:  3.689 

 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: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.349E+006  hours   (3.062E+005 days)
    Half-Life from Model Lake : 8.017E+007  hours   (3.34E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.00165         15.3         1000       
   Water     8.1             900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  18.9            8.1e+003     0          
     Persistence Time: 2.25e+003 hr

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