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ChemSpider 2D Image | Adamantan-1-yl{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}methanone | C22H25ClN2OS

Adamantan-1-yl{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}methanone

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID2136040

More details:






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

Adamantan-1-yl{4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}methanone [ACD/IUPAC Name]
Adamantan-1-yl{4-[(4-chlorophényl)sulfanyl]-3,5-diméthyl-1H-pyrazol-1-yl}méthanone [French] [ACD/IUPAC Name]
Adamantan-1-yl{4-[(4-chlorphenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}methanon [German] [ACD/IUPAC Name]
Methanone, [4-[(4-chlorophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl]tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
(3r,5r,7r)-adamantan-1-yl(4-((4-chlorophenyl)thio)-3,5-dimethyl-1H-pyrazol-1-yl)methanone
1-(1-ADAMANTYLCARBONYL)-4-((4-CHLOROPHENYL)SULFANYL)-3,5-DIMETHYL-1H-PYRAZOLE
1-(1-adamantylcarbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole
1-(1-adamantylcarbonyl)-4-[(4-chlorophenyl)thio]-3,5-dimethyl-1H-pyrazole
1-adamantyl-[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]methanone
301160-60-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12092004 [DBID]
BAS 00793696 [DBID]
ZINC04851450 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.5±32.9 °C
Index of Refraction: 1.715
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.25
ACD/BCF (pH 5.5): 33136.93
ACD/KOC (pH 5.5): 59871.98
ACD/LogD (pH 7.4): 6.25
ACD/BCF (pH 7.4): 33136.93
ACD/KOC (pH 7.4): 59871.98
Polar Surface Area: 60 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 284.3±7.0 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) =  7.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-010  (Modified Grain method)
    Subcooled liquid VP: 4.98E-008 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):  0.001206
       log Kow used: 7.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.49  (KowWin est)
  Log Kaw used:  -6.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2996
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8134  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1355
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6274
 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):  6.64E-006 Pa (4.98E-008 mm Hg)
  Log Koa (Koawin est  ): 13.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.4529 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.875 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.161E+005
      Log Koc:  5.335 

 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 = 4.135 (BCF = 1.365e+004)
       log Kow used: 7.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.223E+005  hours   (5094 days)
    Half-Life from Model Lake : 1.334E+006  hours   (5.558E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0127          3.75         1000       
   Water     0.745           4.32e+003    1000       
   Soil      42.4            8.64e+003    1000       
   Sediment  56.8            3.89e+004    0          
     Persistence Time: 1.13e+004 hr




                    

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