ChemSpider 2D Image | (4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){3-[(2,4-dichlorophenoxy)methyl]phenyl}methanone | C19H15Cl3N2O2

(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){3-[(2,4-dichlorophenoxy)methyl]phenyl}methanone

  • Molecular FormulaC19H15Cl3N2O2
  • Average mass409.694 Da
  • Monoisotopic mass408.019897 Da
  • ChemSpider ID861208

More details:

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

(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl){3-[(2,4-dichlorphenoxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){3-[(2,4-dichlorophenoxy)methyl]phenyl}methanone [ACD/IUPAC Name]
(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl){3-[(2,4-dichlorophénoxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)[3-[(2,4-dichlorophenoxy)methyl]phenyl]- [ACD/Index Name]
(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-[3-(2,4-dichloro-phenoxymethyl)-phenyl]-methanone
(4-CHLORO-3,5-DIMETHYLPYRAZOL-1-YL)-[3-[(2,4-DICHLOROPHENOXY)METHYL]PHENYL]METHANONE
3-[(2,4-dichlorophenoxy)methyl]phenyl 4-chloro-3,5-dimethylpyrazolyl ketone
4-chloro-1-{3-[(2,4-dichlorophenoxy)methyl]benzoyl}-3,5-dimethyl-1H-pyrazole

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

AK-968/41018293 [DBID]
ZINC00648350 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 568.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.3±3.0 kJ/mol
Flash Point: 297.7±32.9 °C
Index of Refraction: 1.623
Molar Refractivity: 105.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.46
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17203.66
ACD/KOC (pH 5.5): 37449.40
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17203.66
ACD/KOC (pH 7.4): 37449.40
Polar Surface Area: 44 Å2
Polarizability: 41.7±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 298.3±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-010  (Modified Grain method)
    Subcooled liquid VP: 5.47E-008 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):  0.002863
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.006295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.211E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -7.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.487
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2465
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4662  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7007  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2082
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6116
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 14.487
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  75.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9681 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.449E+004
      Log Koc:  4.389 

 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 = 4.682 (BCF = 4.807e+004)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.523E+006  hours   (6.347E+004 days)
    Half-Life from Model Lake : 1.662E+007  hours   (6.924E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.00875         5.58         1000       
   Water     0.73            4.32e+003    1000       
   Soil      48.7            8.64e+003    1000       
   Sediment  50.6            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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