ChemSpider 2D Image | 1-(3,4-Dimethoxybenzyl)-3-methyl-1H-pyrazol-5-amine | C13H17N3O2

1-(3,4-Dimethoxybenzyl)-3-methyl-1H-pyrazol-5-amine

  • Molecular FormulaC13H17N3O2
  • Average mass247.293 Da
  • Monoisotopic mass247.132080 Da
  • ChemSpider ID2406209

More details:

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

1-(3,4-Dimethoxybenzyl)-3-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-(3,4-Dimethoxybenzyl)-3-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(3,4-Diméthoxybenzyl)-3-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-[(3,4-dimethoxyphenyl)methyl]-3-methyl-1H-pyrazol-5-amine
1H-Pyrazol-5-amine, 1-[(3,4-dimethoxyphenyl)methyl]-3-methyl- [ACD/Index Name]
2-[(3,4-dimethoxyphenyl)methyl]-5-methylpyrazol-3-amine
957507-56-1 [RN]
1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrazole-5-ylamine
2-(3,4-Dimethoxy-benzyl)-5-methyl-2H-pyrazol-3-ylamine

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

BAS 06502064 [DBID]
MFCD07186340 [DBID]
ZINC04575264 [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: 431.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.9±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.75
ACD/KOC (pH 5.5): 133.90
ACD/LogD (pH 7.4): 1.43
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 143.19
Polar Surface Area: 62 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 207.6±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) =  1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-006  (Modified Grain method)
    Subcooled liquid VP: 2.55E-005 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):  1076
       log Kow used: 1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  664.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.264E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.59  (KowWin est)
  Log Kaw used:  -9.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7146
   Biowin2 (Non-Linear Model)     :   0.9349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3266  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4683  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2287
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0057
 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):  0.0034 Pa (2.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.0269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0309 
       Mackay model           :  0.0659 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.7292 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0484 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  153.6
      Log Koc:  2.186 

 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 = 0.524 (BCF = 3.338)
       log Kow used: 1.59 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+008  hours   (4.42E+006 days)
    Half-Life from Model Lake : 1.157E+009  hours   (4.822E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0001          1.27         1000       
   Water     31.1            900          1000       
   Soil      68.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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