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Search term: MF = 'C_{10}H_{16}S'
ChemSpider 2D Image | 2-Adamantanethiol | C10H16S

2-Adamantanethiol

  • Molecular FormulaC10H16S
  • Average mass168.299 Da
  • Monoisotopic mass168.097275 Da
  • ChemSpider ID508328

More details:

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

2-Adamantanethiol [ACD/IUPAC Name]
2-Adamantanethiol [French] [ACD/IUPAC Name]
2-Adamantanthiol [German] [ACD/IUPAC Name]
Adamantane-2-thiol
Tricyclo[3.3.1.13,7]decane-2-thiol [ACD/Index Name]
23695-66-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 246.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 100.0±16.7 °C
Index of Refraction: 1.558
Molar Refractivity: 50.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.61
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.62
ACD/KOC (pH 5.5): 2022.64
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 291.43
ACD/KOC (pH 7.4): 2021.35
Polar Surface Area: 39 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 38.0±5.0 dyne/cm
Molar Volume: 155.0±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0636  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.12
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.1848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -0.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6674
   Biowin2 (Non-Linear Model)     :   0.6500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8273  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3723
   Biowin6 (MITI Non-Linear Model):   0.1421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4333
 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):  8.04 Pa (0.0603 mm Hg)
  Log Koa (Koawin est  ): 4.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E-007 
       Octanol/air (Koa) model:  1.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.35E-005 
       Mackay model           :  2.98E-005 
       Octanol/air (Koa) model:  1.08E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.8988 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.669 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2856
      Log Koc:  3.456 

 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 = 2.232 (BCF = 170.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.588  hours
    Half-Life from Model Lake :      126.1  hours   (5.255 days)

 Removal In Wastewater Treatment:
    Total removal:              60.85  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    17.13  percent
    Total to Air:               43.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.678           3.34         1000       
   Water     17.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  1.5             3.24e+003    0          
     Persistence Time: 361 hr

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