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Search term: MF = 'C_{10}H_{11}N_{3}'
ChemSpider 2D Image | 2-methyl-5-phenylpyrazol-3-amine | C10H11N3

2-methyl-5-phenylpyrazol-3-amine

  • Molecular FormulaC10H11N3
  • Average mass173.214 Da
  • Monoisotopic mass173.095291 Da
  • ChemSpider ID451759

More details:

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

10199-50-5 [RN]
1H-Pyrazol-5-amine, 1-methyl-3-phenyl- [ACD/Index Name]
1H-Pyrazol-5-amine,1-methyl-3-phenyl-
1-Methyl-3-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Methyl-3-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Méthyl-3-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
2-methyl-5-phenylpyrazol-3-amine
5-Amino-1-methyl-3-phenylpyrazole
[10199-50-5] [RN]
'10199-50-5 [EINECS]
More...

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

MFCD00067874 [DBID]
CCRIS 4693 [DBID]
Maybridge1_004465 [DBID]
SDCCGMLS-0066128.P001 [DBID]
ZINC00095216 [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: 368.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.4±24.6 °C
Index of Refraction: 1.625
Molar Refractivity: 52.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.51
ACD/KOC (pH 5.5): 132.57
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 134.41
Polar Surface Area: 44 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 147.9±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000304 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):  3410
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.740E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -7.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5594
   Biowin2 (Non-Linear Model)     :   0.6085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0888
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1243
 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):  0.0405 Pa (0.000304 mm Hg)
  Log Koa (Koawin est  ): 8.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.4E-005 
       Octanol/air (Koa) model:  7.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00267 
       Mackay model           :  0.00589 
       Octanol/air (Koa) model:  0.00629 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00428 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.4
      Log Koc:  2.216 

 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 = 0.419 (BCF = 2.623)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.601E+005  hours   (1.5E+004 days)
    Half-Life from Model Lake : 3.928E+006  hours   (1.637E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0195          1.28         1000       
   Water     35.5            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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