ChemSpider 2D Image | 1,10-Bis-(3,5-dimethyl-pyrazol-1-yl)-decane-1,10-dione | C20H30N4O2

1,10-Bis-(3,5-dimethyl-pyrazol-1-yl)-decane-1,10-dione

  • Molecular FormulaC20H30N4O2
  • Average mass358.478 Da
  • Monoisotopic mass358.236877 Da
  • ChemSpider ID1598323

More details:






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

1,10-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-decandion [German] [ACD/IUPAC Name]
1,10-Bis(3,5-dimethyl-1H-pyrazol-1-yl)-1,10-decanedione [ACD/IUPAC Name]
1,10-Bis(3,5-diméthyl-1H-pyrazol-1-yl)-1,10-décanedione [French] [ACD/IUPAC Name]
1,10-Bis-(3,5-dimethyl-pyrazol-1-yl)-decane-1,10-dione
1,10-Decanedione, 1,10-bis(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1,10-bis(3,5-dimethyl-1H-pyrazol-1-yl)decane-1,10-dione
1,10-bis(3,5-dimethylpyrazol-1-yl)decane-1,10-dione
1,10-bis(3,5-dimethylpyrazolyl)decane-1,10-dione

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

BAS 01371427 [DBID]
MLS000525268 [DBID]
SMR000122142 [DBID]
ZINC02685715 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 532.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±32.9 °C
Index of Refraction: 1.568
Molar Refractivity: 104.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1492.70
ACD/KOC (pH 5.5): 6509.19
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1492.72
ACD/KOC (pH 7.4): 6509.26
Polar Surface Area: 70 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 40.5±7.0 dyne/cm
Molar Volume: 319.5±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-009  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  0.09583
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.5564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1076  (months      )
   Biowin4 (Primary Survey Model) :   3.0564  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2232
   Biowin6 (MITI Non-Linear Model):   0.0513
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6339
 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):  2E-005 Pa (1.5E-007 mm Hg)
  Log Koa (Koawin est  ): 13.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.15 
       Octanol/air (Koa) model:  5.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.844 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.8802 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.884 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  751.6
      Log Koc:  2.876 

 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 = 2.591 (BCF = 390)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.744E+006  hours   (1.143E+005 days)
    Half-Life from Model Lake : 2.993E+007  hours   (1.247E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00672         1.18         1000       
   Water     4.22            1.44e+003    1000       
   Soil      54.5            2.88e+003    1000       
   Sediment  41.3            1.3e+004     0          
     Persistence Time: 3.79e+003 hr




                    

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