ChemSpider 2D Image | 1-[(Adamantan-1-ylcarbonyl)oxy]-2(1H)-pyridinethione | C16H19NO2S

1-[(Adamantan-1-ylcarbonyl)oxy]-2(1H)-pyridinethione

  • Molecular FormulaC16H19NO2S
  • Average mass289.393 Da
  • Monoisotopic mass289.113647 Da
  • ChemSpider ID58114

More details:

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

1-((Tricyclo(3.3.1.1(3,7))dec-1-ylcarbonyl)oxy)-2(1H)-pyridinethione
1-[(Adamantan-1-ylcarbonyl)oxy]-2(1H)-pyridinethione [ACD/IUPAC Name]
1-[(Adamantan-1-ylcarbonyl)oxy]-2(1H)-pyridinethione [French] [ACD/IUPAC Name]
1-[(Adamantan-1-ylcarbonyl)oxy]-2(1H)-pyridinthion [German] [ACD/IUPAC Name]
2(1H)-Pyridinethione, 1-((tricyclo(3.3.1.1(3,7))dec-1-ylcarbonyl)oxy)-
2(1H)-Pyridinethione, 1-[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)oxy]- [ACD/Index Name]
(2-sulfanylidenepyridin-1-yl) adamantane-1-carboxylate
(2-Sulfanylidenepyridin-1-yl)adamantane-1-carboxylate
91233-19-1 [RN]
Apt-N,2
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 400.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.2±24.0 °C
Index of Refraction: 1.650
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 153.80
ACD/KOC (pH 5.5): 1279.50
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 153.80
ACD/KOC (pH 7.4): 1279.50
Polar Surface Area: 62 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 60.8±5.0 dyne/cm
Molar Volume: 220.9±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-007  (Modified Grain method)
    Subcooled liquid VP: 4.74E-006 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):  78.73
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -4.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4258
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2768  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0993
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3940
 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):  0.000632 Pa (4.74E-006 mm Hg)
  Log Koa (Koawin est  ): 6.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00475 
       Octanol/air (Koa) model:  1.49E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.275 
       Octanol/air (Koa) model:  0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.5085 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2124
      Log Koc:  3.327 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.232E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.731  days   
  Kb Half-Life at pH 7:       3.524  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.333 (BCF = 21.52)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      567.6  hours   (23.65 days)
    Half-Life from Model Lake :       6335  hours   (264 days)

 Removal In Wastewater Treatment:
    Total removal:               3.66  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.45  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0725          1.44         1000       
   Water     21.8            900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.233           8.1e+003     0          
     Persistence Time: 960 hr

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