ChemSpider 2D Image | N-{2-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]ethyl}-1-adamantanecarboxamide | C22H25ClN2OS

N-{2-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]ethyl}-1-adamantanecarboxamide

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID5551929

More details:






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

N-{2-[2-(4-Chlorophenyl)-1,3-thiazol-4-yl]ethyl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{2-[2-(4-Chlorophényl)-1,3-thiazol-4-yl]éthyl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{2-[2-(4-Chlorphenyl)-1,3-thiazol-4-yl]ethyl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[2-[2-(4-chlorophenyl)-4-thiazolyl]ethyl]- [ACD/Index Name]

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

ZINC04375349 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.79
ACD/LogD (pH 5.5): 5.35
ACD/BCF (pH 5.5): 6848.77
ACD/KOC (pH 5.5): 19368.93
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6849.71
ACD/KOC (pH 7.4): 19371.56
Polar Surface Area: 70 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 311.4±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-012  (Modified Grain method)
    Subcooled liquid VP: 8.46E-010 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):  0.0237
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.860E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4551
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7653  (months      )
   Biowin4 (Primary Survey Model) :   3.0874  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0898
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6430
 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):  1.13E-007 Pa (8.46E-010 mm Hg)
  Log Koa (Koawin est  ): 17.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.6 
       Octanol/air (Koa) model:  4.9E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.0485 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.47E+006
      Log Koc:  6.650 

 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 = 3.903 (BCF = 8001)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.002E+010  hours   (4.175E+008 days)
    Half-Life from Model Lake : 1.093E+011  hours   (4.555E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.000512        5.96         1000       
   Water     2.45            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  47              1.3e+004     0          
     Persistence Time: 5.18e+003 hr




                    

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