ChemSpider 2D Image | (4-Bromo-1H-pyrazol-1-yl){4-[(4-propylphenoxy)methyl]phenyl}methanone | C20H19BrN2O2

(4-Bromo-1H-pyrazol-1-yl){4-[(4-propylphenoxy)methyl]phenyl}methanone

  • Molecular FormulaC20H19BrN2O2
  • Average mass399.281 Da
  • Monoisotopic mass398.062988 Da
  • ChemSpider ID866689

More details:

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

(4-Brom-1H-pyrazol-1-yl){4-[(4-propylphenoxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
(4-Bromo-1H-pyrazol-1-yl){4-[(4-propylphenoxy)methyl]phenyl}methanone [ACD/IUPAC Name]
(4-Bromo-1H-pyrazol-1-yl){4-[(4-propylphénoxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-bromo-1H-pyrazol-1-yl)[4-[(4-propylphenoxy)methyl]phenyl]- [ACD/Index Name]
(4-Bromo-pyrazol-1-yl)-[4-(4-propyl-phenoxymethyl)-phenyl]-methanone
(4-bromopyrazol-1-yl)-[4-[(4-propylphenoxy)methyl]phenyl]methanone
490013-16-6 [RN]
4-BROMO-1-[4-(4-PROPYLPHENOXYMETHYL)BENZOYL]PYRAZOLE
4-bromo-1-{4-[(4-propylphenoxy)methyl]benzoyl}-1H-pyrazole
AC1LJLZ5
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15363621 [DBID]
ChemDiv3_006303 [DBID]
ZINC00659235 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 542.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.1±3.0 kJ/mol
    Flash Point: 282.0±32.9 °C
    Index of Refraction: 1.608
    Molar Refractivity: 103.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.99
    ACD/LogD (pH 5.5): 5.26
    ACD/BCF (pH 5.5): 5910.62
    ACD/KOC (pH 5.5): 17431.16
    ACD/LogD (pH 7.4): 5.26
    ACD/BCF (pH 7.4): 5910.62
    ACD/KOC (pH 7.4): 17431.16
    Polar Surface Area: 44 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 299.9±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) =  6.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  0.011
       log Kow used: 6.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.120E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.38  (KowWin est)
  Log Kaw used:  -7.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6337
   Biowin2 (Non-Linear Model)     :   0.1804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0478  (months      )
   Biowin4 (Primary Survey Model) :   3.1267  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1229
 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):  1.61E-005 Pa (1.21E-007 mm Hg)
  Log Koa (Koawin est  ): 13.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.87 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4400 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.892E+004
      Log Koc:  4.277 

 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 = 4.213 (BCF = 1.634e+004)
       log Kow used: 6.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.59E+005  hours   (3.996E+004 days)
    Half-Life from Model Lake : 1.046E+007  hours   (4.359E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.47  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       0.0169          4.18         1000       
   Water     1.88            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

    Click to predict properties on the Chemicalize site


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