2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-4,6-dimethylpyrimidine

Molecular FormulaC₁₄H₂₀N₆
Average mass272.349 Da
Monoisotopic mass272.174957 Da
ChemSpider ID7906767

- Double-bond stereo

More details:

Names and Synonyms

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

1H-Pyrazole-4-carboxaldehyde, 1-ethyl-3,5-dimethyl-, 2-(4,6-dimethyl-2-pyrimidinyl)hydrazone [ACD/Index Name]

2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylen]hydrazino}-4,6-dimethylpyrimidin [German] [ACD/IUPAC Name]

2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-4,6-dimethylpyrimidine [ACD/IUPAC Name]

2-{(2E)-2-[(1-Éthyl-3,5-diméthyl-1H-pyrazol-4-yl)méthylène]hydrazino}-4,6-diméthylpyrimidine [French] [ACD/IUPAC Name]

2-{(2E)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-4,6-dimethylpyrimidine

371116-38-0 [RN]

N-(4,6-Dimethyl-pyrimidin-2-yl)-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-ylmethylene)-hydrazine

N-[(E)-(1-ethyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-4,6-dimethylpyrimidin-2-amine

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	460.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization:	72.1±3.0 kJ/mol
Flash Point:	232.3±31.5 °C
Index of Refraction:	1.612
Molar Refractivity:	80.3±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	2.35
ACD/LogD (pH 5.5):	3.11
ACD/BCF (pH 5.5):	134.40
ACD/KOC (pH 5.5):	1158.27
ACD/LogD (pH 7.4):	3.11
ACD/BCF (pH 7.4):	135.76
ACD/KOC (pH 7.4):	1170.00
Polar Surface Area:	68 Å²
Polarizability:	31.8±0.5 10^-24cm³
Surface Tension:	39.9±7.0 dyne/cm
Molar Volume:	231.0±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-007  (Modified Grain method)
    Subcooled liquid VP: 9.64E-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):  145.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4901.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.646E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -6.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8366
   Biowin2 (Non-Linear Model)     :   0.8099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2979  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1807  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1160
   Biowin6 (MITI Non-Linear Model):   0.0364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7669
 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):  0.00129 Pa (9.64E-006 mm Hg)
  Log Koa (Koawin est  ): 8.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00233 
       Octanol/air (Koa) model:  7.28E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0778 
       Mackay model           :  0.157 
       Octanol/air (Koa) model:  0.00579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8785 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  936.7
      Log Koc:  2.972 

 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 = 1.179 (BCF = 15.12)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.257E+004  hours   (1774 days)
    Half-Life from Model Lake : 4.645E+005  hours   (1.935E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.0935          3.48         1000       
   Water     20.5            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  0.151           8.1e+003     0          
     Persistence Time: 1.16e+003 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

2-{(2E)-2-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]hydrazino}-4,6-dimethylpyrimidine

More details:

Search ChemSpider:

Search Google: