ChemSpider 2D Image | 2,6-Dimethyl-4-(1-phenyl-1H-pyrazol-3-yl)aminophenyl acetate | C19H19N3O2

2,6-Dimethyl-4-(1-phenyl-1H-pyrazol-3-yl)aminophenyl acetate

  • Molecular FormulaC19H19N3O2
  • Average mass321.373 Da
  • Monoisotopic mass321.147736 Da
  • ChemSpider ID8534147

More details:

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

2,6-Dimethyl-4-(1-phenyl-1H-pyrazol-3-yl)aminophenyl acetate
2,6-Dimethyl-4-[(1-phenyl-1H-pyrazol-3-yl)amino]phenyl acetate [ACD/IUPAC Name]
2,6-Dimethyl-4-[(1-phenyl-1H-pyrazol-3-yl)amino]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2,6-diméthyl-4-[(1-phényl-1H-pyrazol-3-yl)amino]phényle [French] [ACD/IUPAC Name]
Phenol, 2,6-dimethyl-4-((1-phenyl-1H-pyrazol-3-yl)amino)-, acetate (ester)
Phenol, 2,6-dimethyl-4-[(1-phenyl-1H-pyrazol-3-yl)amino]-, acetate (ester) [ACD/Index Name]
172670-07-4 [RN]
Fpl 64170XX

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

Density: 1.2±0.1 g/cm3
Boiling Point: 468.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.1±28.7 °C
Index of Refraction: 1.603
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1471.99
ACD/KOC (pH 5.5): 6444.25
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1472.14
ACD/KOC (pH 7.4): 6444.89
Polar Surface Area: 56 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 42.3±7.0 dyne/cm
Molar Volume: 274.3±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-009  (Modified Grain method)
    Subcooled liquid VP: 4.32E-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):  5.101
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2026 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.632E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -11.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7724
   Biowin2 (Non-Linear Model)     :   0.9726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3725  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0994
   Biowin6 (MITI Non-Linear Model):   0.0215
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7337
 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):  5.76E-005 Pa (4.32E-007 mm Hg)
  Log Koa (Koawin est  ): 15.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0521 
       Octanol/air (Koa) model:  1.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.653 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3142 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): 0.73 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5017
      Log Koc:  3.700 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.576E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.433  days   
  Kb Half-Life at pH 7:     224.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.235 (BCF = 172)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+010  hours   (1.142E+009 days)
    Half-Life from Model Lake :  2.99E+011  hours   (1.246E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       1.01e-006       1.28         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.69            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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