ChemSpider 2D Image | [(2-phenoxyethyl)thio]acetic acid | C10H12O3S

[(2-phenoxyethyl)thio]acetic acid

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID2059323

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

[(2-Phenoxyethyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(2-Phenoxyethyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
[(2-phenoxyethyl)thio]acetic acid
Acetic acid, 2-[(2-phenoxyethyl)thio]- [ACD/Index Name]
Acide [(2-phénoxyéthyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
[(2-Phenoxyethyl)thio]aceticacid
[75434-70-7] [RN]
2-((2-Phenoxyethyl)thio)acetic acid
2-(2-phenoxyethylsulfanyl)acetic acid
2-(2-phenoxyethylthio)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_005030 [DBID]
MFCD00085152 [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: 381.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 66.4±3.0 kJ/mol
    Flash Point: 184.3±23.7 °C
    Index of Refraction: 1.571
    Molar Refractivity: 56.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.18
    ACD/LogD (pH 7.4): -1.04
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 22.4±0.5 10-24cm3
    Surface Tension: 49.8±3.0 dyne/cm
    Molar Volume: 171.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000139 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):  2213
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1059.9 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 :   3.36E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.512E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -8.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9792
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0586  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6464
   Biowin6 (MITI Non-Linear Model):   0.6779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0199
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 10.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.0145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.537 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.6939 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.080 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0093 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.92
      Log Koc:  1.838 

 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: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+007  hours   (1.058E+006 days)
    Half-Life from Model Lake :  2.77E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.000659        4.16         1000       
   Water     23.8            360          1000       
   Soil      76.1            720          1000       
   Sediment  0.0767          3.24e+003    0          
     Persistence Time: 699 hr

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