ChemSpider 2D Image | 4,4'-Methylenebis(1-allyl-5-methyl-1H-pyrazole) | C15H20N4

4,4'-Methylenebis(1-allyl-5-methyl-1H-pyrazole)

  • Molecular FormulaC15H20N4
  • Average mass256.346 Da
  • Monoisotopic mass256.168793 Da
  • ChemSpider ID648719

More details:

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

1H-Pyrazole, 4,4'-methylenebis[5-methyl-1-(2-propen-1-yl)- [ACD/Index Name]
4,4'-Methylenbis(1-allyl-5-methyl-1H-pyrazol) [German] [ACD/IUPAC Name]
4,4'-Methylenebis(1-allyl-5-methyl-1H-pyrazole) [ACD/IUPAC Name]
4,4'-Méthylènebis(1-allyl-5-méthyl-1H-pyrazole) [French] [ACD/IUPAC Name]
371123-69-2 [RN]
4,4'-methanediylbis[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazole]
5-methyl-4-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-prop-2-enylpyrazole
5-METHYL-4-{[5-METHYL-1-(PROP-2-EN-1-YL)-1H-PYRAZOL-4-YL]METHYL}-1-(PROP-2-EN-1-YL)-1H-PYRAZOLE
5-METHYL-4-{[5-METHYL-1-(PROP-2-EN-1-YL)PYRAZOL-4-YL]METHYL}-1-(PROP-2-EN-1-YL)PYRAZOLE

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

BAS 03066092 [DBID]
ChemDiv2_000987 [DBID]
EU-0009474 [DBID]
ZINC00181104 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 392.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 190.9±27.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 79.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.73
    ACD/KOC (pH 5.5): 924.02
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.03
    ACD/KOC (pH 7.4): 926.90
    Polar Surface Area: 36 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 36.6±7.0 dyne/cm
    Molar Volume: 244.6±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-006  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  5.017
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.367E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -5.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7895
   Biowin2 (Non-Linear Model)     :   0.7502
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1291
   Biowin6 (MITI Non-Linear Model):   0.0425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6093
 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):  0.00748 Pa (5.61E-005 mm Hg)
  Log Koa (Koawin est  ): 9.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000401 
       Octanol/air (Koa) model:  0.000508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0143 
       Mackay model           :  0.0311 
       Octanol/air (Koa) model:  0.0391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 255.6740 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.502 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3701
      Log Koc:  3.568 

 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 = 2.580 (BCF = 380.4)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4362  hours   (181.7 days)
    Half-Life from Model Lake : 4.772E+004  hours   (1988 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0379          0.923        1000       
   Water     16.2            900          1000       
   Soil      76.8            1.8e+003     1000       
   Sediment  7               8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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