ChemSpider 2D Image | 4-(3,4-diethoxyphenyl)-1H-pyrazol-3-amine | C13H17N3O2

4-(3,4-diethoxyphenyl)-1H-pyrazol-3-amine

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID4371619

More details:

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

1015844-92-4 [RN]
1H-Pyrazol-5-amine, 4-(3,4-diethoxyphenyl)- [ACD/Index Name]
4-(3,4-diethoxyphenyl)-1H-pyrazol-3-amine
4-(3,4-Diethoxyphenyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
4-(3,4-Diethoxyphenyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
4-(3,4-Diéthoxyphényl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-3-amine, 4-(3,4-diethoxyphenyl)-
35115-35-6 [RN]
4-(3,4-diethoxyphenyl)-1H-pyrazol-3-ylamine
4-(3,4-Diethoxyphenyl)-2H-pyrazol-3-ylamine
More...

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

A4097/0174704 [DBID]
ZERO/004648 [DBID]
ZINC04342652 [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: 443.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 221.9±28.7 °C
Index of Refraction: 1.585
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.26
ACD/KOC (pH 5.5): 166.90
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.13
ACD/KOC (pH 7.4): 182.46
Polar Surface Area: 73 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 209.6±3.0 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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-008  (Modified Grain method)
    Subcooled liquid VP: 1.11E-006 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):  1202
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.688E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.597  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.8896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4015  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3417
   Biowin6 (MITI Non-Linear Model):   0.1399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4254
 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):  0.000148 Pa (1.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0203 
       Octanol/air (Koa) model:  0.329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.423 
       Mackay model           :  0.619 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.1234 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.521 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.6
      Log Koc:  2.252 

 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 = 0.480 (BCF = 3.022)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.49E+009  hours   (6.208E+007 days)
    Half-Life from Model Lake : 1.625E+010  hours   (6.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.38e-005       1.74         1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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