ChemSpider 2D Image | 1-Adamantanecarbothioamide | C11H17NS

1-Adamantanecarbothioamide

  • Molecular FormulaC11H17NS
  • Average mass195.324 Da
  • Monoisotopic mass195.108170 Da
  • ChemSpider ID2800901

More details:






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

1-Adamantancarbothioamid [German] [ACD/IUPAC Name]
1-Adamantanecarbothioamide [ACD/IUPAC Name]
1-Adamantanecarbothioamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carbothioamide [ACD/Index Name]
1-adamantylthioformamide
50543-85-6 [RN]
AC1MSQIR
adamantane-1-carbothioamide
Adamantane-1-carbothioic acid amide
adamantane-1-thioamide
More...
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar H58416
      26-36/37-60 Alfa Aesar H58416
      H302-H315-H319-H335 Alfa Aesar H58416
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H58416
      Warning Alfa Aesar H58416

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 307.8±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 140.0±23.2 °C
Index of Refraction: 1.635
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.01
ACD/KOC (pH 5.5): 779.82
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.02
ACD/KOC (pH 7.4): 779.91
Polar Surface Area: 58 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 160.5±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000888  (Modified Grain method)
    Subcooled liquid VP: 0.00332 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):  566.5
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.611 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.029E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -3.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5012  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6179  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4810
   Biowin6 (MITI Non-Linear Model):   0.3106
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6678
 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):  0.443 Pa (0.00332 mm Hg)
  Log Koa (Koawin est  ): 5.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-006 
       Octanol/air (Koa) model:  1.48E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000245 
       Mackay model           :  0.000542 
       Octanol/air (Koa) model:  1.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3085 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.184 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000393 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  643.3
      Log Koc:  2.808 

 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 = 1.024 (BCF = 10.56)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.2  hours   (4.882 days)
    Half-Life from Model Lake :       1395  hours   (58.14 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.43  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           6.37         1000       
   Water     26.7            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 838 hr




                    

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