ChemSpider 2D Image | 4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl propionate | C17H21ClN2O2S

4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl propionate

  • Molecular FormulaC17H21ClN2O2S
  • Average mass352.879 Da
  • Monoisotopic mass352.101227 Da
  • ChemSpider ID1612213

More details:

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

1H-Pyrazol-5-ol, 4-[(4-chlorophenyl)thio]-1-(1,1-dimethylethyl)-3-methyl-, propanoate (ester) [ACD/Index Name]
4-[(4-Chlorophenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-yl propionate [ACD/IUPAC Name]
4-[(4-Chlorphenyl)sulfanyl]-3-methyl-1-(2-methyl-2-propanyl)-1H-pyrazol-5-ylpropionat [German] [ACD/IUPAC Name]
Propionate de 4-[(4-chlorophényl)sulfanyl]-3-méthyl-1-(2-méthyl-2-propanyl)-1H-pyrazol-5-yle [French] [ACD/IUPAC Name]
1-TERT-BUTYL-4-[(4-CHLOROPHENYL)SULFANYL]-3-METHYL-1H-PYRAZOL-5-YL PROPANOATE
2-TERT-BUTYL-4-[(4-CHLOROPHENYL)SULFANYL]-5-METHYLPYRAZOL-3-YL PROPANOATE
C100-0660

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

EU-0088261 [DBID]
NCGC00104357-01 [DBID]
ZINC02718620 [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: 429.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 97.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.14
ACD/BCF (pH 5.5): 4713.41
ACD/KOC (pH 5.5): 14824.01
ACD/LogD (pH 7.4): 5.14
ACD/BCF (pH 7.4): 4713.43
ACD/KOC (pH 7.4): 14824.07
Polar Surface Area: 69 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 293.4±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  0.1094
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.220E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4420
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0660  (months      )
   Biowin4 (Primary Survey Model) :   3.1803  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2052
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7744
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7649 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.149 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.119E+004
      Log Koc:  4.049 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.102E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.278  days   
  Kb Half-Life at pH 7:      72.775  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.570 (BCF = 3714)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.856E+004  hours   (3273 days)
    Half-Life from Model Lake : 8.572E+005  hours   (3.572E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       0.0367          6.3          1000       
   Water     4.36            1.44e+003    1000       
   Soil      54.6            2.88e+003    1000       
   Sediment  41              1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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