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ChemSpider 2D Image | Ethanone, 1-(adamantan-1-yl)-2-(benzothiazol-2-ylsulfanyl)- | C19H21NOS2

Ethanone, 1-(adamantan-1-yl)-2-(benzothiazol-2-ylsulfanyl)-

  • Molecular FormulaC19H21NOS2
  • Average mass343.506 Da
  • Monoisotopic mass343.106445 Da
  • ChemSpider ID2246825

More details:






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

1-(Adamantan-1-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)ethanon [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)ethanone [ACD/IUPAC Name]
1-(Adamantan-1-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(adamantan-1-yl)-2-(benzothiazol-2-ylsulfanyl)-
Ethanone, 2-(2-benzothiazolylthio)-1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-2-(1,3-benzothiazol-2-ylthio)ethanone
1-adamantanyl-2-benzothiazol-2-ylthioethan-1-one
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(tricyclo[3.3.1.13,7]dec-1-yl)ethanone

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

A3134/0132489 [DBID]
ZINC04581254 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 488.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 249.2±29.3 °C
Index of Refraction: 1.676
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.75
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3681.22
ACD/KOC (pH 5.5): 12420.25
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3681.24
ACD/KOC (pH 7.4): 12420.31
Polar Surface Area: 84 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 61.9±5.0 dyne/cm
Molar Volume: 259.9±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) =  5.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-009  (Modified Grain method)
    Subcooled liquid VP: 2.58E-007 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):  0.2343
       log Kow used: 5.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10515 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.257E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.22  (KowWin est)
  Log Kaw used:  -9.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.703
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4069
   Biowin2 (Non-Linear Model)     :   0.0172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2055  (months      )
   Biowin4 (Primary Survey Model) :   3.1765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1136
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8475
 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):  3.44E-005 Pa (2.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.703
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0872 
       Octanol/air (Koa) model:  124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.759 
       Mackay model           :  0.875 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1037 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.623 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.143E+005
      Log Koc:  5.331 

 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 = 3.323 (BCF = 2102)
       log Kow used: 5.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.348E+008  hours   (5.617E+006 days)
    Half-Life from Model Lake : 1.471E+009  hours   (6.127E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              83.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    82.84  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       0.000156        3.24         1000       
   Water     5.25            1.44e+003    1000       
   Soil      69.1            2.88e+003    1000       
   Sediment  25.7            1.3e+004     0          
     Persistence Time: 3.8e+003 hr




                    

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