ChemSpider 2D Image | 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-methoxybenzylidene)hydrazino]-6-methylpyrimidine | C18H20N6O

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-methoxybenzylidene)hydrazino]-6-methylpyrimidine

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID7881577

  • Double-bond stereo - Double-bond stereo

More details:

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

2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-methoxybenzyliden)hydrazino]-6-methylpyrimidin [German] [ACD/IUPAC Name]
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-methoxybenzylidene)hydrazino]-6-methylpyrimidine [ACD/IUPAC Name]
2-(3,5-Diméthyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-méthoxybenzylidène)hydrazino]-6-méthylpyrimidine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-methoxy-, 2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-methyl-4-pyrimidinyl]hydrazone [ACD/Index Name]
2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-[(2E)-2-(4-methoxybenzylidene)hydrazinyl]-6-methylpyrimidine
2-(3,5-DIMETHYLPYRAZOL-1-YL)-N-[(4-METHOXYPHENYL)METHYLIDENEAMINO]-6-METHYLPYRIMIDIN-4-AMINE
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-6-methylpyrimidin-4-amine
300703-92-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-[2-(3,5-Dimethyl-pyrazol-1-yl)-6-methyl-pyrimidin-4-yl]-N'-(4-methoxy-benzylidene)-hydrazine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.9±3.0 kJ/mol
    Flash Point: 295.7±32.9 °C
    Index of Refraction: 1.632
    Molar Refractivity: 97.7±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 155.40
    ACD/KOC (pH 5.5): 1276.93
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 160.54
    ACD/KOC (pH 7.4): 1319.11
    Polar Surface Area: 77 Å2
    Polarizability: 38.7±0.5 10-24cm3
    Surface Tension: 44.2±7.0 dyne/cm
    Molar Volume: 274.1±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  120.3
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.91 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.041E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -14.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8833
   Biowin2 (Non-Linear Model)     :   0.9013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1731  (months      )
   Biowin4 (Primary Survey Model) :   3.2339  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0709
   Biowin6 (MITI Non-Linear Model):   0.0191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7203
 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):  1.36E-005 Pa (1.02E-007 mm Hg)
  Log Koa (Koawin est  ): 16.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.221 
       Octanol/air (Koa) model:  1.71E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.888 
       Mackay model           :  0.946 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.1776 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.632 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4769
      Log Koc:  3.678 

 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 = 0.917 (BCF = 8.262)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.435E+013  hours   (1.015E+012 days)
    Half-Life from Model Lake : 2.656E+014  hours   (1.107E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       3.82e-009       1.26         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement