ChemSpider 2D Image | N-(Adamantan-1-yl)-4-chloro-N,1-dimethyl-1H-pyrazole-3-carboxamide | C16H22ClN3O

N-(Adamantan-1-yl)-4-chloro-N,1-dimethyl-1H-pyrazole-3-carboxamide

  • Molecular FormulaC16H22ClN3O
  • Average mass307.818 Da
  • Monoisotopic mass307.145142 Da
  • ChemSpider ID2926157

More details:

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

1H-Pyrazole-3-carboxamide, 4-chloro-N,1-dimethyl-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-4-chlor-N,1-dimethyl-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-4-chloro-N,1-dimethyl-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-(Adamantan-1-yl)-4-chloro-N,1-diméthyl-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid adamantan-1-yl-methyl-amide
4-chloro-N,1-dimethyl-N-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazole-3-carboxamide
515846-90-9 [RN]
N-(1-adamantyl)-4-chloro-N,1-dimethyl-1H-pyrazole-3-carboxamide
N-(1-adamantyl)-4-chloro-N,1-dimethylpyrazole-3-carboxamide
N-1-adamantyl-4-chloro-N,1-dimethyl-1H-pyrazole-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926570 [DBID]
MLS000700521 [DBID]
SMR000228321 [DBID]
ZINC04652484 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 471.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.4±3.0 kJ/mol
    Flash Point: 239.0±24.6 °C
    Index of Refraction: 1.705
    Molar Refractivity: 82.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 127.57
    ACD/KOC (pH 5.5): 1119.16
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 127.57
    ACD/KOC (pH 7.4): 1119.16
    Polar Surface Area: 38 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 212.6±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  7.717
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.071E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -8.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4448
   Biowin2 (Non-Linear Model)     :   0.0824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0460  (months      )
   Biowin4 (Primary Survey Model) :   3.2903  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1615
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3246
 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):  0.000819 Pa (6.14E-006 mm Hg)
  Log Koa (Koawin est  ): 11.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.0878 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  647.6
      Log Koc:  2.811 

 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 = 2.145 (BCF = 139.8)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.088E+006  hours   (3.37E+005 days)
    Half-Life from Model Lake : 8.824E+007  hours   (3.677E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000702        4.42         1000       
   Water     8.91            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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