ChemSpider 2D Image | 1-benzyl-3,5-dimethylpyrazol-4-amine | C12H15N3

1-benzyl-3,5-dimethylpyrazol-4-amine

  • Molecular FormulaC12H15N3
  • Average mass201.268 Da
  • Monoisotopic mass201.126602 Da
  • ChemSpider ID179062

More details:

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

1-Benzyl-3,5-dimethyl-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
1-Benzyl-3,5-dimethyl-1H-pyrazol-4-amine [ACD/IUPAC Name]
1-Benzyl-3,5-diméthyl-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
1-benzyl-3,5-dimethylpyrazol-4-amine
1H-Pyrazol-4-amine, 3,5-dimethyl-1-(phenylmethyl)- [ACD/Index Name]
28466-69-5 [RN]
3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazol-4-amine
1-Benzyl-3,5-dimethyl-1 H -pyrazol-4-ylamine
1-Benzyl-3,5-dimethyl-1H-pyrazol-4-ylamine
1-Benzyl-3,5-dimethyl-4-aminopyrazole
More...

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

BRN 0181057 [DBID]
MFCD01693691 [DBID]
MLS000706008 [DBID]
SMR000227889 [DBID]
ZINC00372159 [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: 373.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.8±24.6 °C
Index of Refraction: 1.600
Molar Refractivity: 61.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 16.90
ACD/KOC (pH 5.5): 259.00
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.90
ACD/KOC (pH 7.4): 274.34
Polar Surface Area: 44 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 179.3±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  126.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000182 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):  321.3
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6554
   Biowin2 (Non-Linear Model)     :   0.7680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3168  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0240
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4516
 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):  0.0243 Pa (0.000182 mm Hg)
  Log Koa (Koawin est  ): 9.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000124 
       Octanol/air (Koa) model:  0.000678 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00445 
       Mackay model           :  0.00979 
       Octanol/air (Koa) model:  0.0514 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0511 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00712 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  501.2
      Log Koc:  2.700 

 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 = 1.218 (BCF = 16.53)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.031E+005  hours   (1.263E+004 days)
    Half-Life from Model Lake : 3.307E+006  hours   (1.378E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0211          6.11         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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