ChemSpider 2D Image | UQ4990000 | C10H11N3

UQ4990000

  • Molecular FormulaC10H11N3
  • Average mass173.214 Da
  • Monoisotopic mass173.095291 Da
  • ChemSpider ID63966

More details:

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

1131-18-6 [RN]
1H-Pyrazol-5-amine, 3-methyl-1-phenyl- [ACD/Index Name]
214-463-3 [EINECS]
3-Methyl-1-phenyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Methyl-1-phenyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-Méthyl-1-phényl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-Amino-3-methyl-1-phenylpyrazole
5-Methyl-2-phenyl-2H-pyrazol-3-ylamine
T5NNJ AR& C1 EZ [WLN]
UQ4990000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00020727 [DBID]
X6087GEB2P [DBID]
541001_ALDRICH [DBID]
BRN 0140666 [DBID]
CCRIS 4693 [DBID]
CDS1_000057 [DBID]
DivK1c_001097 [DBID]
Maybridge1_002345 [DBID]
MLS000104498 [DBID]
SDCCGMLS-0046251.P002 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 333.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.2±22.3 °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: 1.96
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.11
ACD/KOC (pH 5.5): 206.02
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.40
ACD/KOC (pH 7.4): 210.94
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):  326.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-005  (Modified Grain method)
    MP  (exp database):  116 deg C
    BP  (exp database):  333 deg C
    Subcooled liquid VP: 0.000333 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 (Exper. database match) =  2e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7234 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.801E-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:  -9.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6141
   Biowin2 (Non-Linear Model)     :   0.7346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4258  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1299
   Biowin6 (MITI Non-Linear Model):   0.0646
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1679
 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):  0.0444 Pa (0.000333 mm Hg)
  Log Koa (Koawin est  ): 11.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-005 
       Octanol/air (Koa) model:  0.0324 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  0.721 

 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): 0.00391 (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:  5.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.473E+008  hours   (6.139E+006 days)
    Half-Life from Model Lake : 1.607E+009  hours   (6.697E+007 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       6.1e-005        1.28         1000       
   Water     33.8            900          1000       
   Soil      66.1            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.17e+003 hr

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