ChemSpider 2D Image | 3-(adamantan-1-yl)-1-phenylpyrazole-4-carboxylic acid | C20H22N2O2

3-(adamantan-1-yl)-1-phenylpyrazole-4-carboxylic acid

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID546694

More details:

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

1H-Pyrazole-4-carboxylic acid, 1-phenyl-3-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
3-(Adamantan-1-yl)-1-phenyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
3-(Adamantan-1-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
3-(adamantan-1-yl)-1-phenylpyrazole-4-carboxylic acid
401632-69-7 [RN]
Acide 3-(adamantan-1-yl)-1-phényl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
1-phenyl-3-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazole-4-carboxylic acid
3-(1-Adamantyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
3-(1-adamantyl)-1-phenylpyrazole-4-carboxylic acid
3-(1-adamantyl)-1-phenyl-pyrazole-4-carboxylic acid
More...

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

MFCD02090831 [DBID]
ZERO/001412 [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: 505.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.8±26.8 °C
Index of Refraction: 1.735
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 146.72
ACD/KOC (pH 5.5): 473.21
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 4.92
ACD/KOC (pH 7.4): 15.88
Polar Surface Area: 55 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 227.4±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.2603
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12146 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 :   3.27E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.814E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -10.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7151
   Biowin2 (Non-Linear Model)     :   0.7168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4026
   Biowin6 (MITI Non-Linear Model):   0.1010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1887
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 16.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  3.84E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.9980 E-12 cm3/molecule-sec
      Half-Life =     0.306 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.23E+004
      Log Koc:  4.090 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+009  hours   (1.34E+008 days)
    Half-Life from Model Lake : 3.507E+010  hours   (1.461E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       1.47e-005       7.33         1000       
   Water     6.44            900          1000       
   Soil      64.7            1.8e+003     1000       
   Sediment  28.9            8.1e+003     0          
     Persistence Time: 2.54e+003 hr

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