ChemSpider 2D Image | 3-Chloro-N-methyl-1-adamantanecarbothioamide | C12H18ClNS

3-Chloro-N-methyl-1-adamantanecarbothioamide

  • Molecular FormulaC12H18ClNS
  • Average mass243.796 Da
  • Monoisotopic mass243.084854 Da
  • ChemSpider ID2941963

More details:

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

3-Chlor-N-methyl-1-adamantancarbothioamid [German] [ACD/IUPAC Name]
3-Chloro-N-methyl-1-adamantanecarbothioamide [ACD/IUPAC Name]
3-Chloro-N-méthyl-1-adamantanecarbothioamide [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carbothioamide, 3-chloro-N-methyl- [ACD/Index Name]
201992-56-5 [RN]
3-Chloro-N-methyladamantane-1-carbothioamide
3-chloro-N-methyltricyclo[3.3.1.13,7]decane-1-carbothioamide

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 333.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.6±3.0 kJ/mol
    Flash Point: 155.3±28.4 °C
    Index of Refraction: 1.596
    Molar Refractivity: 67.1±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.17
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 445.34
    ACD/KOC (pH 5.5): 2738.61
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 445.37
    ACD/KOC (pH 7.4): 2738.79
    Polar Surface Area: 44 Å2
    Polarizability: 26.6±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 197.1±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000219  (Modified Grain method)
    Subcooled liquid VP: 0.00122 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):  82.02
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.565E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -3.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3624
   Biowin2 (Non-Linear Model)     :   0.0447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0088  (months      )
   Biowin4 (Primary Survey Model) :   3.2939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3935
   Biowin6 (MITI Non-Linear Model):   0.0921
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1357
 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):  0.163 Pa (0.00122 mm Hg)
  Log Koa (Koawin est  ): 6.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-005 
       Octanol/air (Koa) model:  9.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000666 
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  7.3E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1706 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1409
      Log Koc:  3.149 

 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 = 1.549 (BCF = 35.39)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      168.7  hours   (7.03 days)
    Half-Life from Model Lake :       1971  hours   (82.15 days)

 Removal In Wastewater Treatment:
    Total removal:               5.35  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.94  percent
    Total to Air:                0.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.11            3.24         1000       
   Water     16.6            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.345           1.3e+004     0          
     Persistence Time: 1.45e+003 hr

    Click to predict properties on the Chemicalize site


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