ChemSpider 2D Image | [1-(Adamantan-1-yl)-4-nitro-1H-pyrazol-3-yl](hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanone | C21H29N5O3

[1-(Adamantan-1-yl)-4-nitro-1H-pyrazol-3-yl](hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanone

  • Molecular FormulaC21H29N5O3
  • Average mass399.487 Da
  • Monoisotopic mass399.227051 Da
  • ChemSpider ID4190641

More details:

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

[1-(Adamantan-1-yl)-4-nitro-1H-pyrazol-3-yl](hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanon [German] [ACD/IUPAC Name]
[1-(Adamantan-1-yl)-4-nitro-1H-pyrazol-3-yl](hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methanone [ACD/IUPAC Name]
[1-(Adamantan-1-yl)-4-nitro-1H-pyrazol-3-yl](hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)(4-nitro-1-tricyclo[3.3.1.13,7]dec-1-yl-1H-pyrazol-3-yl)- [ACD/Index Name]
(1-Adamantan-1-yl-4-nitro-1H-pyrazol-3-yl)-(hexahydro-pyrrolo[1,2-a]pyrazin-2-yl)-methanone
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[1-(1-adamantyl)-4-nitropyrazol-3-yl]methanone
[1-(1-adamantyl)-4-nitropyrazol-3-yl]-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
2-({1-(1-adamantyl)-4-nitro-1H-pyrazol-3-yl}carbonyl)octahydropyrrolo[1,2-a]pyrazine
515121-44-5 [RN]
AC1NMK1M
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 600.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.3±3.0 kJ/mol
    Flash Point: 316.7±31.5 °C
    Index of Refraction: 1.816
    Molar Refractivity: 106.0±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.64
    ACD/LogD (pH 5.5): -0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 11.23
    Polar Surface Area: 87 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 77.2±7.0 dyne/cm
    Molar Volume: 244.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-011  (Modified Grain method)
    Subcooled liquid VP: 6.99E-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):  2.108
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.304E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -14.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0733
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6256  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2598
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7327
 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):  9.32E-007 Pa (6.99E-009 mm Hg)
  Log Koa (Koawin est  ): 17.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22 
       Octanol/air (Koa) model:  7.03E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3961 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.49E+004
      Log Koc:  4.652 

 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 = 1.802 (BCF = 63.43)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.699E+012  hours   (3.208E+011 days)
    Half-Life from Model Lake : 8.399E+013  hours   (3.499E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       5.47e-008       2.87         1000       
   Water     5.57            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.303           3.89e+004    0          
     Persistence Time: 7.13e+003 hr

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