ChemSpider 2D Image | [(3-Methoxybenzyl)sulfanyl]acetic acid | C10H12O3S

[(3-Methoxybenzyl)sulfanyl]acetic acid

  • Molecular FormulaC10H12O3S
  • Average mass212.266 Da
  • Monoisotopic mass212.050720 Da
  • ChemSpider ID286090

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

[(3-Methoxybenzyl)sulfanyl]acetic acid [ACD/IUPAC Name]
[(3-Methoxybenzyl)sulfanyl]essigsäure [German] [ACD/IUPAC Name]
2-{[(3-methoxyphenyl)methyl]sulfanyl}acetic acid
Acetic acid, 2-[[(3-methoxyphenyl)methyl]thio]- [ACD/Index Name]
Acide [(3-méthoxybenzyl)sulfanyl]acétique [French] [ACD/IUPAC Name]
MFCD03086024 [MDL number]
((3-methoxybenzyl)thio)acetic acid
[(3-Methoxybenzyl)thio]acetic acid
{[(3-METHOXYPHENYL)METHYL]SULFANYL}ACETIC ACID
18926-47-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-801/41077507 [DBID]
NCGC00014638 [DBID]
NCI60_002299 [DBID]
NCIStruc1_000755 [DBID]
NCIStruc2_000698 [DBID]
NSC281803 [DBID]
NSC-281803 [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: 366.5±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 175.4±23.7 °C
    Index of Refraction: 1.576
    Molar Refractivity: 56.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 0.56
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.74
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 72 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 171.4±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-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):  1981
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1088.7 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 :   2.79E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -8.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8511
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0366  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0042  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4840
   Biowin6 (MITI Non-Linear Model):   0.4158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7582
 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):  0.0185 Pa (0.000139 mm Hg)
  Log Koa (Koawin est  ): 10.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  0.0196 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00581 
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.2330 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.854 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    :  63.4
      Log Koc:  1.802 

 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: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+007  hours   (1.274E+006 days)
    Half-Life from Model Lake : 3.335E+008  hours   (1.39E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000543        3.71         1000       
   Water     23.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 705 hr

    Click to predict properties on the Chemicalize site


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