ChemSpider 2D Image | MFCD00278587 | C14H15ClN2O2

MFCD00278587

  • Molecular FormulaC14H15ClN2O2
  • Average mass278.734 Da
  • Monoisotopic mass278.082214 Da
  • ChemSpider ID2028003

More details:

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

1-(4-Chlorobenzyl)-3-méthyl-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-5-carboxylic acid, 1-[(4-chlorophenyl)methyl]-3-methyl-, ethyl ester [ACD/Index Name]
245035-73-8 [RN]
Ethyl 1-(4-chlorobenzyl)-3-methyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 1-[(4-chlorophenyl)methyl]-3-methyl-1H-pyrazole-5-carboxylate
Ethyl-1-(4-chlorbenzyl)-3-methyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
MFCD00278587

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

ZINC00127165 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 205.4±27.3 °C
Index of Refraction: 1.576
Molar Refractivity: 75.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 489.60
ACD/KOC (pH 5.5): 2930.83
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 489.61
ACD/KOC (pH 7.4): 2930.88
Polar Surface Area: 44 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 41.4±7.0 dyne/cm
Molar Volume: 227.8±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-006  (Modified Grain method)
    Subcooled liquid VP: 4.49E-005 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):  8.702
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.572E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -5.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.8444
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3095
   Biowin6 (MITI Non-Linear Model):   0.1128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3042
 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):  0.00599 Pa (4.49E-005 mm Hg)
  Log Koa (Koawin est  ): 9.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000501 
       Octanol/air (Koa) model:  0.000912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0178 
       Mackay model           :  0.0385 
       Octanol/air (Koa) model:  0.068 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6432 E-12 cm3/molecule-sec
      Half-Life =     0.417 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1536
      Log Koc:  3.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.250 (BCF = 178)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.197E+004  hours   (915.3 days)
    Half-Life from Model Lake : 2.398E+005  hours   (9991 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.174           10           1000       
   Water     14              900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.41e+003 hr

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