ChemSpider 2D Image | [3-(3,5-Dimethyl-1H-pyrazol-4-yl)adamantan-1-yl]acetic acid | C17H24N2O2

[3-(3,5-Dimethyl-1H-pyrazol-4-yl)adamantan-1-yl]acetic acid

  • Molecular FormulaC17H24N2O2
  • Average mass288.385 Da
  • Monoisotopic mass288.183777 Da
  • ChemSpider ID2413398

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

[3-(3,5-Dimethyl-1H-pyrazol-4-yl)adamantan-1-yl]acetic acid [ACD/IUPAC Name]
[3-(3,5-Dimethyl-1H-pyrazol-4-yl)adamantan-1-yl]essigsäure [German] [ACD/IUPAC Name]
2-[3-(3,5-dimethyl-1H-pyrazol-4-yl)adamantan-1-yl]acetic acid
512809-80-2 [RN]
Acide [3-(3,5-diméthyl-1H-pyrazol-4-yl)adamantan-1-yl]acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-(3,5-dimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
[3-(3,5-Dimethyl-1H-pyrazol-4-yl)-1-adamantyl]acetic acid
[3-(3,5-Dimethyl-1H-pyrazol-4-yl)-adamantan-1-yl]-acetic acid
[3-(3,5-dimethyl-1H-pyrazol-4-yl)tricyclo[3.3.1.13,7]dec-1-yl]acetic acid
2-((1r,3s,5R,7S)-3-(3,5-dimethyl-1H-pyrazol-4-yl)adamantan-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41170147 [DBID]
BAS 12322702 [DBID]
MFCD03074385 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 497.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 254.9±27.3 °C
    Index of Refraction: 1.610
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 43.16
    ACD/KOC (pH 5.5): 283.48
    ACD/LogD (pH 7.4): 1.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.26
    Polar Surface Area: 66 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 65.4±3.0 dyne/cm
    Molar Volume: 229.4±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.98E-009  (Modified Grain method)
    Subcooled liquid VP: 5.18E-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):  5.366
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.847 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.057E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -8.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4244
   Biowin2 (Non-Linear Model)     :   0.0609
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3525  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4462
   Biowin6 (MITI Non-Linear Model):   0.1593
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0043
 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):  6.91E-005 Pa (5.18E-007 mm Hg)
  Log Koa (Koawin est  ): 13.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0434 
       Octanol/air (Koa) model:  3.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.611 
       Mackay model           :  0.777 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.3521 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.406 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.694 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1509
      Log Koc:  3.179 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.848E+007  hours   (7.7E+005 days)
    Half-Life from Model Lake : 2.016E+008  hours   (8.4E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       0.00116         4.81         1000       
   Water     10.1            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.23            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

    Click to predict properties on the Chemicalize site


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