ChemSpider 2D Image | 2-(Adamantan-1-ylthio)acetic acid | C12H18O2S

2-(Adamantan-1-ylthio)acetic acid

  • Molecular FormulaC12H18O2S
  • Average mass226.335 Da
  • Monoisotopic mass226.102753 Da
  • ChemSpider ID651415

More details:

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

(Adamantan-1-ylsulfanyl)acetic acid [ACD/IUPAC Name]
(Adamantan-1-ylsulfanyl)essigsäure [German] [ACD/IUPAC Name]
(tricyclo[3.3.1.13,7]dec-1-ylsulfanyl)acetic acid
2-(Adamantan-1-ylthio)acetic acid
95769-28-1 [RN]
Acetic acid, 2-(tricyclo[3.3.1.13,7]dec-1-ylthio)- [ACD/Index Name]
Acide (adamantan-1-ylsulfanyl)acétique [French] [ACD/IUPAC Name]
(1-adamantylsulfanyl)acetic acid
(1-Adamantylthio)acetic acid
(1-Adamantylthio)aceticacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-664/25027015 [DBID]
BAS 00717242 [DBID]
CBDivE_015907 [DBID]
ChemDiv3_000402 [DBID]
MFCD01821191 [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: 370.2±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±6.0 kJ/mol
    Flash Point: 177.7±23.2 °C
    Index of Refraction: 1.588
    Molar Refractivity: 61.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.06
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 2.86
    ACD/KOC (pH 5.5): 24.53
    ACD/LogD (pH 7.4): -0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 24.2±0.5 10-24cm3
    Surface Tension: 51.9±5.0 dyne/cm
    Molar Volume: 181.4±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  135.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.13 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 :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5286
   Biowin2 (Non-Linear Model)     :   0.2166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7533  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4927
   Biowin6 (MITI Non-Linear Model):   0.2661
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1129
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 9.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9924 E-12 cm3/molecule-sec
      Half-Life =     0.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.755 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  472.9
      Log Koc:  2.675 

 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: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+005  hours   (5726 days)
    Half-Life from Model Lake : 1.499E+006  hours   (6.247E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.0987          9.51         1000       
   Water     17.4            360          1000       
   Soil      82              720          1000       
   Sediment  0.46            3.24e+003    0          
     Persistence Time: 724 hr

    Click to predict properties on the Chemicalize site


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