ChemSpider 2D Image | N-(Adamantan-1-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine | C17H23N7

N-(Adamantan-1-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine

  • Molecular FormulaC17H23N7
  • Average mass325.411 Da
  • Monoisotopic mass325.201508 Da
  • ChemSpider ID3616499

More details:

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

1,2,4,5-Tetrazin-3-amine, 6-(3,5-dimethyl-1H-pyrazol-1-yl)-N-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
N-(Adamantan-1-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amin [German] [ACD/IUPAC Name]
N-(Adamantan-1-yl)-6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,2,4,5-tetrazin-3-amine [ACD/IUPAC Name]
N-(Adamantan-1-yl)-6-(3,5-diméthyl-1H-pyrazol-1-yl)-1,2,4,5-tétrazin-3-amine [French] [ACD/IUPAC Name]
1-adamantyl-[6-(3,5-dimethylpyrazol-1-yl)-1,2,4,5-tetrazin-3-yl]amine
484024-96-6 [RN]
AC1N9T36
AGN-PC-0LAQWS
CHEMBL1428789
MolPort-002-805-861
More...

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

AG-227/40703622 [DBID]
MLS000698880 [DBID]
SMR000225875 [DBID]
ZINC04452527 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 536.9±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±30.9 °C
    Index of Refraction: 1.830
    Molar Refractivity: 90.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.64
    ACD/KOC (pH 5.5): 1113.34
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.64
    ACD/KOC (pH 7.4): 1113.35
    Polar Surface Area: 81 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 66.5±7.0 dyne/cm
    Molar Volume: 206.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-009  (Modified Grain method)
    Subcooled liquid VP: 8.58E-008 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):  270.2
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -9.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.512
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2843
   Biowin2 (Non-Linear Model)     :   0.0165
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9833  (months      )
   Biowin4 (Primary Survey Model) :   2.9794  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0992
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2167
 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):  1.14E-005 Pa (8.58E-008 mm Hg)
  Log Koa (Koawin est  ): 11.512
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.0798 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  0.865 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 219.5805 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.655E+004
      Log Koc:  4.219 

 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 = 0.659 (BCF = 4.565)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.384E+008  hours   (9.934E+006 days)
    Half-Life from Model Lake : 2.601E+009  hours   (1.084E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.00053         1.17         1000       
   Water     28.5            1.44e+003    1000       
   Soil      71.4            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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