ChemSpider 2D Image | 3-(1-Naphthyl)-1H-pyrazol-5-amine | C13H11N3

3-(1-Naphthyl)-1H-pyrazol-5-amine

  • Molecular FormulaC13H11N3
  • Average mass209.247 Da
  • Monoisotopic mass209.095291 Da
  • ChemSpider ID2998317

More details:

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

1H-Pyrazol-5-amine, 3-(1-naphthalenyl)- [ACD/Index Name]
209224-89-5 [RN]
3-(1-Naphthyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-(1-Naphthyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-(1-Naphtyl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
3-(naphthalen-1-yl)-1H-pyrazol-5-amine
5-NAPHTHALEN-1-YL-2H-PYRAZOL-3-YLAMINE
1450835-14-9 [RN]
1H-PYRAZOL-3-AMINE,5-(1-NAPHTHALENYL)-
3-(1-naphthyl)-1H-pyrazol-5-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04234613 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 283.9±12.6 °C
    Index of Refraction: 1.738
    Molar Refractivity: 65.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.57
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 49.00
    ACD/KOC (pH 5.5): 554.22
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 52.15
    ACD/KOC (pH 7.4): 589.78
    Polar Surface Area: 55 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 162.7±3.0 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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.14E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  654.1
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.322E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -9.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4142
   Biowin2 (Non-Linear Model)     :   0.1336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6018  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0023
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2052
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.0738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 237.5244 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.540 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1127
      Log Koc:  3.052 

 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 = 0.903 (BCF = 7.995)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.66E+007  hours   (3.608E+006 days)
    Half-Life from Model Lake : 9.447E+008  hours   (3.936E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  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       0.00018         1.08         1000       
   Water     21.7            900          1000       
   Soil      78.3            1.8e+003     1000       
   Sediment  0.0921          8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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