ChemSpider 2D Image | N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide | C24H28N6O4

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

  • Molecular FormulaC24H28N6O4
  • Average mass464.517 Da
  • Monoisotopic mass464.217194 Da
  • ChemSpider ID3957941

More details:

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

2-Furancarboxamide, 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-(1-tricyclo[3.3.1.13,7]dec-1-yl-1H-pyrazol-3-yl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-2-furamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-5-[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(3,5-Dimethyl-4-nitro-pyrazol-1-ylmethyl)-furan-2-carboxylic acid (1-adamantan-1-yl-1H-pyrazol-3-yl)-amide
5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazol-3-yl]furan-2-carboxamide
N-(1-adamantanylpyrazol-3-yl){5-[(3,5-dimethyl-4-nitropyrazolyl)methyl](2-furyl)}carboxamide
N-[1-(1-adamantyl)-1H-pyrazol-3-yl]-5-[(3,5-dimethyl-4-nitro-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: 603.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.8±3.0 kJ/mol
Flash Point: 319.0±31.5 °C
Index of Refraction: 1.770
Molar Refractivity: 123.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 916.51
ACD/KOC (pH 5.5): 4588.70
ACD/LogD (pH 7.4): 4.20
ACD/BCF (pH 7.4): 918.01
ACD/KOC (pH 7.4): 4596.24
Polar Surface Area: 124 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 68.1±7.0 dyne/cm
Molar Volume: 295.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-014  (Modified Grain method)
    Subcooled liquid VP: 7.08E-012 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):  0.04444
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.595E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -14.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3569
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5870  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4474
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0144
 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):  9.44E-010 Pa (7.08E-012 mm Hg)
  Log Koa (Koawin est  ): 19.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.18E+003 
       Octanol/air (Koa) model:  2.9E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.5145 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.592E+004
      Log Koc:  4.748 

 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 = 2.946 (BCF = 882.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.137E+013  hours   (4.737E+011 days)
    Half-Life from Model Lake :  1.24E+014  hours   (5.167E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       4.19e-005       1.16         1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.71            3.89e+004    0          
     Persistence Time: 8.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement