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Search term: MF = 'C_{18}H_{17}N_{3}'
ChemSpider 2D Image | 3-(2,3-Dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine | C18H17N3

3-(2,3-Dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine

  • Molecular FormulaC18H17N3
  • Average mass275.348 Da
  • Monoisotopic mass275.142242 Da
  • ChemSpider ID1883908

More details:

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

1H-Pyrazol-5-amine, 3-(2,3-dihydro-1H-inden-5-yl)-1-phenyl- [ACD/Index Name]
3-(2,3-Dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-(2,3-Dihydro-1H-inden-5-yl)-1-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-(2,3-Dihydro-1H-indén-5-yl)-1-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
956411-52-2 [RN]
MFCD06359959 [MDL number]

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

ZINC03410468 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.5±30.1 °C
Index of Refraction: 1.689
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 490.60
ACD/KOC (pH 5.5): 2932.39
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.19
ACD/KOC (pH 7.4): 2941.89
Polar Surface Area: 44 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 51.6±7.0 dyne/cm
Molar Volume: 220.6±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  6.584
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.916 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -9.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5108
   Biowin2 (Non-Linear Model)     :   0.2671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4777  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1377
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3767
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 13.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 419.1248 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.374 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.113750 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.607 Hrs
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.4E+004
      Log Koc:  4.146 

 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 = 2.377 (BCF = 238.3)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.482E+008  hours   (1.451E+007 days)
    Half-Life from Model Lake : 3.799E+009  hours   (1.583E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       4.06e-005       0.443        1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.58            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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