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Search term: MF = 'C_{7}H_{8}BrClN_{2}O'
ChemSpider 2D Image | 4-Bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride | C7H8BrClN2O

4-Bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride

  • Molecular FormulaC7H8BrClN2O
  • Average mass251.508 Da
  • Monoisotopic mass249.950851 Da
  • ChemSpider ID2078038

More details:

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

175277-00-6 [RN]
1H-Pyrazole-5-carbonyl chloride, 4-bromo-1-ethyl-3-methyl- [ACD/Index Name]
4-Brom-1-ethyl-3-methyl-1H-pyrazol-5-carbonylchlorid [German] [ACD/IUPAC Name]
4-Bromo-1-ethyl-3-methyl-1H-pyrazole-5-carbonyl chloride [ACD/IUPAC Name]
4-Bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride
Chlorure de 4-bromo-1-éthyl-3-méthyl-1H-pyrazole-5-carbonyle [French] [ACD/IUPAC Name]
1824064-13-2 [RN]
1H-Pyrazole-5-carbonylchloride, 4-bromo-1-ethyl-3-methyl-
1H-Pyrazole-5-carbonylchloride,4-bromo-1-ethyl-3-methyl-
4-BROMO-1-ETHYL-3-METHYL-1H-PYRAZOLE-5-CARBONYL CHLORIDE TECH.
More...

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

MFCD00173777 [DBID]
ZINC02555776 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 316.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 145.0±26.5 °C
Index of Refraction: 1.611
Molar Refractivity: 51.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.02
ACD/KOC (pH 5.5): 253.51
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.02
ACD/KOC (pH 7.4): 253.51
Polar Surface Area: 35 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 149.6±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000566  (Modified Grain method)
    Subcooled liquid VP: 0.00284 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):  474.8
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11230 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -4.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5721
   Biowin2 (Non-Linear Model)     :   0.1593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4325  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2628  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2220
   Biowin6 (MITI Non-Linear Model):   0.0775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4107
 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):  0.379 Pa (0.00284 mm Hg)
  Log Koa (Koawin est  ): 6.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-006 
       Octanol/air (Koa) model:  5.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000286 
       Mackay model           :  0.000633 
       Octanol/air (Koa) model:  4.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2373 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00046 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.46
      Log Koc:  1.423 

 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 = 0.823 (BCF = 6.651)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      830.7  hours   (34.61 days)
    Half-Life from Model Lake :       9195  hours   (383.1 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           6.89         1000       
   Water     31.4            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.118           8.1e+003     0          
     Persistence Time: 795 hr

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