ChemSpider 2D Image | 4-bromo-1-(2,2-diethoxyethyl)pyrazole | C9H15BrN2O2

4-bromo-1-(2,2-diethoxyethyl)pyrazole

  • Molecular FormulaC9H15BrN2O2
  • Average mass263.132 Da
  • Monoisotopic mass262.031677 Da
  • ChemSpider ID12557312

More details:

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

1006682-90-1 [RN]
1H-Pyrazole, 4-bromo-1-(2,2-diethoxyethyl)- [ACD/Index Name]
4-Brom-1-(2,2-diethoxyethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
4-Bromo-1-(2,2-diethoxyethyl)-1H-pyrazole [ACD/IUPAC Name]
4-Bromo-1-(2,2-diéthoxyéthyl)-1H-pyrazole [French] [ACD/IUPAC Name]
4-bromo-1-(2,2-diethoxyethyl)pyrazole
(4-Bromo-1H-pyrazol-1-yl)acetaldehyde diethyl acetal
1H-pyrazole, 4-bromo-1-(2,2-diethoxyethyl)
2-(4-bromopyrazolyl)-1,1-diethoxyethane
AGN-PC-02H0B7
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 311.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.0±3.0 kJ/mol
    Flash Point: 141.9±26.5 °C
    Index of Refraction: 1.533
    Molar Refractivity: 58.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.84
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.68
    ACD/KOC (pH 5.5): 485.17
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.68
    ACD/KOC (pH 7.4): 485.17
    Polar Surface Area: 36 Å2
    Polarizability: 23.2±0.5 10-24cm3
    Surface Tension: 38.1±7.0 dyne/cm
    Molar Volume: 188.3±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000758  (Modified Grain method)
    Subcooled liquid VP: 0.00279 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):  507
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9248.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.04E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.176E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -5.686  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1828
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4643  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2139
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1163
 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):  0.372 Pa (0.00279 mm Hg)
  Log Koa (Koawin est  ): 7.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-006 
       Octanol/air (Koa) model:  8.83E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000291 
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.000706 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8913 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.739 (BCF = 5.478)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  5.04E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.885E+004  hours   (785.2 days)
    Half-Life from Model Lake : 2.057E+005  hours   (8572 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.206           5.72         1000       
   Water     30.4            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 931 hr

    Click to predict properties on the Chemicalize site


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