ChemSpider 2D Image | 5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride | C11H9ClN2O

5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride

  • Molecular FormulaC11H9ClN2O
  • Average mass220.655 Da
  • Monoisotopic mass220.040344 Da
  • ChemSpider ID2056752

More details:






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

1H-Pyrazole-4-carbonyl chloride, 5-methyl-1-phenyl- [ACD/Index Name]
5-Methyl-1-phenyl-1H-pyrazol-4-carbonylchlorid [German] [ACD/IUPAC Name]
5-Methyl-1-phenyl-1H-pyrazole-4-carbonyl chloride [ACD/IUPAC Name]
Chlorure de 5-méthyl-1-phényl-1H-pyrazole-4-carbonyle [French] [ACD/IUPAC Name]
1H-PYRAZOLE-4-CARBONYLCHLORIDE, 5-METHYL-1-PHENYL-
205113-77-5 [RN]
'205113-77-5
4-ethenyl-7-oxabicyclo[4.1.0]heptane
4-vinyl-7-oxabicyclo[4.1.0]heptane
56029-45-9 [RN]
More...

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

MFCD02677692 [DBID]
CCRIS 4693 [DBID]
ZINC02582814 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-34561]
    • Safety:

      20/21/22 Novochemy [NC-34561]
      20/21/36/37/39 Novochemy [NC-34561]
      GHS07; GHS09 Novochemy [NC-34561]
      H332; H403 Novochemy [NC-34561]
      IRRITANT Matrix Scientific 101166
      P309+P311; P211; P242 Novochemy [NC-34561]
      R52/53 Novochemy [NC-34561]
      Warning Novochemy [NC-34561]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 333.4±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 155.4±22.3 °C
Index of Refraction: 1.612
Molar Refractivity: 60.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.46
ACD/KOC (pH 5.5): 895.72
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.46
ACD/KOC (pH 7.4): 895.72
Polar Surface Area: 35 Å2
Polarizability: 24.0±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 173.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00027 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):  965.3
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2528.1 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 :   3.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.020E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8253
   Biowin2 (Non-Linear Model)     :   0.9048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6587  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4657  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1464
   Biowin6 (MITI Non-Linear Model):   0.0564
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1099
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 9.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  0.00107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.079 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.1246 E-12 cm3/molecule-sec
      Half-Life =     0.483 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.2
      Log Koc:  2.286 

 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 = 0.696 (BCF = 4.97)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.403E+006  hours   (1.001E+005 days)
    Half-Life from Model Lake : 2.621E+007  hours   (1.092E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.00372         11.6         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

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