ChemSpider 2D Image | N-(Adamantan-2-yl)-5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide | C21H26BrN3O2

N-(Adamantan-2-yl)-5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID4170707

More details:

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

2-Furancarboxamide, 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-tricyclo[3.3.1.13,7]dec-2-yl- [ACD/Index Name]
N-(Adamantan-2-yl)-5-[(4-brom-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-(Adamantan-2-yl)-5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-(Adamantan-2-yl)-5-[(4-bromo-3,5-diméthyl-1H-pyrazol-1-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(4-Bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid adamantan-2-ylamide
5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(tricyclo[3.3.1.13,7]dec-2-yl)furan-2-carboxamide
N-2-adamantyl-5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 582.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.741
Molar Refractivity: 106.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1408.31
ACD/KOC (pH 5.5): 6243.60
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1408.32
ACD/KOC (pH 7.4): 6243.65
Polar Surface Area: 60 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 55.8±7.0 dyne/cm
Molar Volume: 262.8±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-009 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):  0.0281
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.211E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -9.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.564
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7509
   Biowin2 (Non-Linear Model)     :   0.2762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9038  (months      )
   Biowin4 (Primary Survey Model) :   3.1388  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0762
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0763
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 15.564
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  899 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.9844 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.764 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.428E+004
      Log Koc:  4.535 

 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 = 3.660 (BCF = 4571)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.992E+008  hours   (1.663E+007 days)
    Half-Life from Model Lake : 4.354E+009  hours   (1.814E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00315         1.53         1000       
   Water     3.58            1.44e+003    1000       
   Soil      55.2            2.88e+003    1000       
   Sediment  41.2            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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