ChemSpider 2D Image | Methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate | C7H9BrN2O2

Methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate

  • Molecular FormulaC7H9BrN2O2
  • Average mass233.063 Da
  • Monoisotopic mass231.984726 Da
  • ChemSpider ID12952068

More details:

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

1007517-46-5 [RN]
1H-Pyrazole-1-propanoic acid, 4-bromo-, methyl ester [ACD/Index Name]
3-(4-Bromo-1H-pyrazol-1-yl)propanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-(4-bromo-1H-pyrazol-1-yl)propanoate [ACD/IUPAC Name]
Methyl-3-(4-brom-1H-pyrazol-1-yl)propanoat [German] [ACD/IUPAC Name]
[1007517-46-5] [RN]
AC1Q4442
AGN-PC-03X966
AKOS003673634
methyl 3-(4-bromopyrazol-1-yl)propanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 307.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.8±3.0 kJ/mol
    Flash Point: 139.6±22.3 °C
    Index of Refraction: 1.576
    Molar Refractivity: 48.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): 1.65
    ACD/BCF (pH 5.5): 10.55
    ACD/KOC (pH 5.5): 187.91
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 10.55
    ACD/KOC (pH 7.4): 187.91
    Polar Surface Area: 44 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 46.0±7.0 dyne/cm
    Molar Volume: 147.7±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00265  (Modified Grain method)
    Subcooled liquid VP: 0.0076 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):  1453
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11812 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.593E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -5.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7004
   Biowin2 (Non-Linear Model)     :   0.8910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6883  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6450
   Biowin6 (MITI Non-Linear Model):   0.7036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7895
 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):  1.01 Pa (0.0076 mm Hg)
  Log Koa (Koawin est  ): 6.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  2.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000107 
       Mackay model           :  0.000237 
       Octanol/air (Koa) model:  0.000164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.3848 E-12 cm3/molecule-sec
      Half-Life =     0.439 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.264 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.59
      Log Koc:  1.391 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.476 (BCF = 2.994)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9012  hours   (375.5 days)
    Half-Life from Model Lake : 9.844E+004  hours   (4102 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.434           10.5         1000       
   Water     37.7            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.097           8.1e+003     0          
     Persistence Time: 810 hr

    Click to predict properties on the Chemicalize site


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