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ChemSpider 2D Image | 2,5-Dimethyl-4-phenylpyrazol-3-amine | C11H13N3

2,5-Dimethyl-4-phenylpyrazol-3-amine

  • Molecular FormulaC11H13N3
  • Average mass187.241 Da
  • Monoisotopic mass187.110947 Da
  • ChemSpider ID1237411

More details:

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

1,3-Dimethyl-4-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1,3-Dimethyl-4-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1,3-Diméthyl-4-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1,3-dimethyl-4-phenyl-1H-pyrazol-5-ylamine
1H-Pyrazol-5-amine, 1,3-dimethyl-4-phenyl- [ACD/Index Name]
2,5-Dimethyl-4-phenyl-2H-pyrazol-3-ylamine
2,5-Dimethyl-4-phenylpyrazol-3-amine
3654-22-6 [RN]
[3654-22-6] [RN]
1,3-dimethyl-4-phenylpyrazole-5-ylamine
More...

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

MFCD03063405 [DBID]
A3424/0145255 [DBID]
BAS 16576899 [DBID]
ZINC01421749 [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: 326.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 151.2±24.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 56.7±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.96
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.33
    ACD/KOC (pH 5.5): 274.79
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.37
    ACD/KOC (pH 7.4): 290.27
    Polar Surface Area: 44 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 163.2±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) =  2.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000159 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):  993.3
       log Kow used: 2.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2332.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -7.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6074
   Biowin2 (Non-Linear Model)     :   0.6940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4056  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0400
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1520
 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):  0.0212 Pa (0.000159 mm Hg)
  Log Koa (Koawin est  ): 9.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.000255 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00509 
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.02 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6593 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00814 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  277.4
      Log Koc:  2.443 

 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 = 0.840 (BCF = 6.921)
       log Kow used: 2.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.395E+005  hours   (1.415E+004 days)
    Half-Life from Model Lake : 3.704E+006  hours   (1.543E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  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       0.0214          6.47         1000       
   Water     23.5            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  0.0907          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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