ChemSpider 2D Image | 1-(Adamantan-1-yl)-N-(2-isopropyl-6-methylphenyl)-4-nitro-1H-pyrazole-3-carboxamide | C24H30N4O3

1-(Adamantan-1-yl)-N-(2-isopropyl-6-methylphenyl)-4-nitro-1H-pyrazole-3-carboxamide

  • Molecular FormulaC24H30N4O3
  • Average mass422.520 Da
  • Monoisotopic mass422.231781 Da
  • ChemSpider ID2856564

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

1-(Adamantan-1-yl)-N-(2-isopropyl-6-methylphenyl)-4-nitro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(2-isopropyl-6-methylphenyl)-4-nitro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-(2-isopropyl-6-méthylphényl)-4-nitro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, N-[2-methyl-6-(1-methylethyl)phenyl]-4-nitro-1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-4-nitro-N-(2-isopropyl-6-methylphenyl)-1H-pyrazole-3-carboxamide
1-(1-adamantyl)-N-(2-isopropyl-6-methylphenyl)-4-nitro-1H-pyrazole-3-carboxamide
1-(1-adamantyl)-N-(2-methyl-6-propan-2-ylphenyl)-4-nitropyrazole-3-carboxamide
1-Adamantan-1-yl-4-nitro-1H-pyrazole-3-carboxylic acid (2-isopropyl-6-methyl-phenyl)-amide
515176-61-1 [RN]
AC1MUOF0
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40726902 [DBID]
ZINC04650764 [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: 523.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.1±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 117.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.19
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2247.11
    ACD/KOC (pH 5.5): 8723.23
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2243.53
    ACD/KOC (pH 7.4): 8709.31
    Polar Surface Area: 93 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 301.7±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-013  (Modified Grain method)
    Subcooled liquid VP: 2.01E-010 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):  0.01179
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0034146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.254E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -11.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3769
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0447  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3171
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8758
 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):  2.68E-008 Pa (2.01E-010 mm Hg)
  Log Koa (Koawin est  ): 16.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  112 
       Octanol/air (Koa) model:  1.9E+004 
   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 =  42.9030 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.842E+004
      Log Koc:  4.894 

 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 = 3.704 (BCF = 5058)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.25E+009  hours   (3.021E+008 days)
    Half-Life from Model Lake : 7.909E+010  hours   (3.295E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00134         5.98         1000       
   Water     1.61            4.32e+003    1000       
   Soil      65.3            8.64e+003    1000       
   Sediment  33.1            3.89e+004    0          
     Persistence Time: 1.17e+004 hr

    Click to predict properties on the Chemicalize site


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