ChemSpider 2D Image | 4-(Adamantan-1-yl)-3,5-dimethyl-1H-pyrazole | C15H22N2

4-(Adamantan-1-yl)-3,5-dimethyl-1H-pyrazole

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID2396651

More details:

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

108221-12-1 [RN]
1H-Pyrazole, 3,5-dimethyl-4-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
4-(Adamantan-1-yl)-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
4-(Adamantan-1-yl)-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
4-(Adamantan-1-yl)-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
3,5-dimethyl-4-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazole
4-(1-adamantyl)-3,5-dimethyl-1H-pyrazole
4-Adamantan-1-yl-3,5-dimethyl-1H-pyrazole
4-adamantanyl-3,5-dimethylpyrazole
AC1MJWR3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/11815095 [DBID]
BAS 02937523 [DBID]
TimTec1_006468 [DBID]
ZINC04093937 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 383.5±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 169.2±12.2 °C
    Index of Refraction: 1.594
    Molar Refractivity: 68.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 809.70
    ACD/KOC (pH 5.5): 4016.85
    ACD/LogD (pH 7.4): 4.22
    ACD/BCF (pH 7.4): 946.20
    ACD/KOC (pH 7.4): 4694.00
    Polar Surface Area: 29 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 51.9±3.0 dyne/cm
    Molar Volume: 202.5±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-006  (Modified Grain method)
    Subcooled liquid VP: 7.16E-005 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):  2.571
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7959 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.816E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -3.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5633
   Biowin2 (Non-Linear Model)     :   0.3034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3331
   Biowin6 (MITI Non-Linear Model):   0.1110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8434
 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):  0.00955 Pa (7.16E-005 mm Hg)
  Log Koa (Koawin est  ): 8.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  6.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.00516 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5805 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9955
      Log Koc:  3.998 

 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 = 2.971 (BCF = 935.2)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      164.6  hours   (6.858 days)
    Half-Life from Model Lake :       1923  hours   (80.12 days)

 Removal In Wastewater Treatment:
    Total removal:              69.14  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.44  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.166           4.62         1000       
   Water     13.3            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  18.4            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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