ChemSpider 2D Image | 1,9-Bis-(3,5-dimethyl-pyrazol-1-yl)-nonane-1,9-dione | C19H28N4O2

1,9-Bis-(3,5-dimethyl-pyrazol-1-yl)-nonane-1,9-dione

  • Molecular FormulaC19H28N4O2
  • Average mass344.451 Da
  • Monoisotopic mass344.221222 Da
  • ChemSpider ID1788040

More details:

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

1,9-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,9-nonandion [German] [ACD/IUPAC Name]
1,9-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,9-nonanedione [ACD/IUPAC Name]
1,9-Bis(3,5-diméthyl-1H-pyrazol-1-yl)-1,9-nonanedione [French] [ACD/IUPAC Name]
1,9-Bis(3,5-dimethyl-1H-pyrazol-1-yl)nonane-1,9-dione
1,9-Bis-(3,5-dimethyl-pyrazol-1-yl)-nonane-1,9-dione
1,9-Nonanedione, 1,9-bis(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1-[9-(3,5-dimethyl-1H-pyrazol-1-yl)-9-oxononanoyl]-3,5-dimethyl-1H-pyrazole
1,9-BIS(3,5-DIMETHYLPYRAZOL-1-YL)NONANE-1,9-DIONE

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

AG-690/13706897 [DBID]
BAS 01371426 [DBID]
MLS000525895 [DBID]
SMR000116369 [DBID]
ZINC03278356 [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: 522.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.5±3.0 kJ/mol
Flash Point: 269.5±32.9 °C
Index of Refraction: 1.573
Molar Refractivity: 100.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1034.11
ACD/KOC (pH 5.5): 5005.24
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1034.12
ACD/KOC (pH 7.4): 5005.29
Polar Surface Area: 70 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 303.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.96E-009  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  0.306
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.347E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -7.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8022
   Biowin2 (Non-Linear Model)     :   0.6049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1386  (months      )
   Biowin4 (Primary Survey Model) :   3.0766  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2156
   Biowin6 (MITI Non-Linear Model):   0.0501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6599
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.4672 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  407.5
      Log Koc:  2.610 

 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 = 2.213 (BCF = 163.3)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.574E+006  hours   (1.489E+005 days)
    Half-Life from Model Lake : 3.899E+007  hours   (1.625E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.00455         1.19         1000       
   Water     6.31            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  22.9            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

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