ChemSpider 2D Image | 5-(Adamantan-1-yl)-1H-pyrazole-3-carbohydrazide | C14H20N4O

5-(Adamantan-1-yl)-1H-pyrazole-3-carbohydrazide

  • Molecular FormulaC14H20N4O
  • Average mass260.335 Da
  • Monoisotopic mass260.163696 Da
  • ChemSpider ID2143089

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-tricyclo[3.3.1.13,7]dec-1-yl-, hydrazide [ACD/Index Name]
5-(Adamantan-1-yl)-1H-pyrazol-3-carbohydrazid [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1H-pyrazole-3-carbohydrazide [ACD/IUPAC Name]
5-(Adamantan-1-yl)-1H-pyrazole-3-carbohydrazide [French] [ACD/IUPAC Name]
3-(1-adamantyl)-1H-pyrazole-5-carbohydrazide
3-adamantanylpyrazole-5-carbohydrazide
5-(1-adamantyl)-1H-pyrazole-3-carbohydrazide
5-Adamantan-1-yl-2H-pyrazole-3-carboxylic acid hydrazide

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

BAS 00989697 [DBID]
TimTec1_001617 [DBID]
ZINC04135497 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.73
ACD/KOC (pH 5.5): 177.26
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.74
ACD/KOC (pH 7.4): 177.51
Polar Surface Area: 84 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 69.7±3.0 dyne/cm
Molar Volume: 197.5±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  364.4
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28889 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.372E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -12.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4397
   Biowin2 (Non-Linear Model)     :   0.0823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3187  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2038
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1953
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  87.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2390 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2193
      Log Koc:  3.341 

 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 = 0.882 (BCF = 7.623)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+011  hours   (5.125E+009 days)
    Half-Life from Model Lake : 1.342E+012  hours   (5.591E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       8.72e-007       4.41         1000       
   Water     22.1            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.45e+003 hr

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