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Search term: MF = 'C_{18}H_{19}N_{3}'
ChemSpider 2D Image | 1-Phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine | C18H19N3

1-Phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine

  • Molecular FormulaC18H19N3
  • Average mass277.364 Da
  • Monoisotopic mass277.157898 Da
  • ChemSpider ID1817379

More details:

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

1H-Pyrazol-5-amine, 1-phenyl-3-(2,4,5-trimethylphenyl)- [ACD/Index Name]
1-Phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Phényl-3-(2,4,5-triméthylphényl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
2-Phenyl-5-(2,4,5-trimethyl-phenyl)-2H-pyrazol-3-ylamine
2-Phenyl-2-piperidin-1-yl-ethylamine
882229-28-9 [RN]
MFCD03988517 [MDL number]

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

ZINC03319023 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.9±3.0 kJ/mol
Flash Point: 231.2±25.4 °C
Index of Refraction: 1.617
Molar Refractivity: 86.2±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1315.04
ACD/KOC (pH 5.5): 5939.04
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1319.45
ACD/KOC (pH 7.4): 5958.98
Polar Surface Area: 44 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 246.5±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-009  (Modified Grain method)
    Subcooled liquid VP: 5.08E-007 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):  3.45
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -10.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6738
   Biowin2 (Non-Linear Model)     :   0.6667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.1385  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1023
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.4080 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.697E+004
      Log Koc:  4.230 

 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 = 2.620 (BCF = 416.7)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.994E+009  hours   (8.309E+007 days)
    Half-Life from Model Lake : 2.175E+010  hours   (9.064E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       7.1e-006        1.28         1000       
   Water     8.04            1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  5.09            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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