ChemSpider 2D Image | 1,1'-[(2E)-2-Butene-1,4-diyl]bis(3,5-dimethyl-1H-pyrazole) | C14H20N4

1,1'-[(2E)-2-Butene-1,4-diyl]bis(3,5-dimethyl-1H-pyrazole)

  • Molecular FormulaC14H20N4
  • Average mass244.335 Da
  • Monoisotopic mass244.168793 Da
  • ChemSpider ID1549558

  • Double-bond stereo - Double-bond stereo

More details:

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

1,1'-[(2E)-2-Buten-1,4-diyl]bis(3,5-dimethyl-1H-pyrazol) [German] [ACD/IUPAC Name]
1,1'-[(2E)-2-Butene-1,4-diyl]bis(3,5-dimethyl-1H-pyrazole) [ACD/IUPAC Name]
1,1'-[(2E)-2-Butène-1,4-diyl]bis(3,5-diméthyl-1H-pyrazole) [French] [ACD/IUPAC Name]
1H-Pyrazole, 1,1'-[(2E)-2-butene-1,4-diyl]bis[3,5-dimethyl- [ACD/Index Name]
1,1'-(2-Butene-1,4-diyl)bis(3,5-dimethyl-1H-pyrazole) [ACD/IUPAC Name]

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

BAS 04207623 [DBID]
MLS000058882 [DBID]
SDCCGMLS-0033715.P002 [DBID]
SMR000069451 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 384.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.8±3.0 kJ/mol
Flash Point: 186.4±27.9 °C
Index of Refraction: 1.573
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.03
ACD/KOC (pH 5.5): 884.29
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.62
ACD/KOC (pH 7.4): 889.92
Polar Surface Area: 36 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 36.8±7.0 dyne/cm
Molar Volume: 228.5±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72E-006  (Modified Grain method)
    Subcooled liquid VP: 7.93E-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):  13.71
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.579 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.341E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -4.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8499
   Biowin2 (Non-Linear Model)     :   0.8638
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3598  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2211  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2787
   Biowin6 (MITI Non-Linear Model):   0.1050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9369
 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):  0.0106 Pa (7.93E-005 mm Hg)
  Log Koa (Koawin est  ): 8.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000284 
       Octanol/air (Koa) model:  0.000158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0101 
       Mackay model           :  0.0222 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 258.8120 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 266.4120 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.756 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.907 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   126.941 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    82.512 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0162 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1755
      Log Koc:  3.244 

 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 = 2.247 (BCF = 176.5)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3563  hours   (148.4 days)
    Half-Life from Model Lake :   3.9E+004  hours   (1625 days)

 Removal In Wastewater Treatment:
    Total removal:              22.96  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.68  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       0.0295          0.675        1000       
   Water     17.4            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  2.75            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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