ChemSpider 2D Image | (4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]phenyl}methanone | C22H21ClN2O2

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

  • Molecular FormulaC22H21ClN2O2
  • Average mass380.867 Da
  • Monoisotopic mass380.129150 Da
  • ChemSpider ID861504

More details:

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

(4-Chlor-3,5-dimethyl-1H-pyrazol-1-yl){4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]phenyl}methanon [German] [ACD/IUPAC Name]
(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl){4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]phenyl}methanone [ACD/IUPAC Name]
(4-Chloro-3,5-diméthyl-1H-pyrazol-1-yl){4-[(2,3-dihydro-1H-indén-5-yloxy)méthyl]phényl}méthanone [French] [ACD/IUPAC Name]
Methanone, (4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)[4-[[(2,3-dihydro-1H-inden-5-yl)oxy]methyl]phenyl]- [ACD/Index Name]
(4-chloro-3,5-dimethylpyrazol-1-yl)-[4-(2,3-dihydro-1H-inden-5-yloxymethyl)phenyl]methanone
(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-[4-(indan-5-yloxymethyl)-phenyl]-methanone
492456-24-3 [RN]
4-chloro-1-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]benzoyl}-3,5-dimethyl-1H-pyrazole
AC1LKP96
AGN-PC-0JZ43A
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41022052 [DBID]
ZINC00648986 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 573.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 300.7±32.9 °C
    Index of Refraction: 1.635
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.34
    ACD/LogD (pH 5.5): 5.76
    ACD/BCF (pH 5.5): 13918.27
    ACD/KOC (pH 5.5): 32178.55
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 13918.27
    ACD/KOC (pH 7.4): 32178.55
    Polar Surface Area: 44 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 45.4±7.0 dyne/cm
    Molar Volume: 299.4±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) =  6.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-010  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  0.01895
       log Kow used: 6.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18488 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.24  (KowWin est)
  Log Kaw used:  -5.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1458
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9925  (months      )
   Biowin4 (Primary Survey Model) :   2.9861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2755
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5366
 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):  8.03E-006 Pa (6.02E-008 mm Hg)
  Log Koa (Koawin est  ): 12.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  0.356 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.966 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 306.6935 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.110 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.443750 E-17 cm3/molecule-sec
      Half-Life =     0.100 Days (at 7E11 mol/cm3)
      Half-Life =      2.403 Hrs
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7990
      Log Koc:  3.903 

 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 = 4.102 (BCF = 1.266e+004)
       log Kow used: 6.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   3.9E+004  hours   (1625 days)
    Half-Life from Model Lake : 4.256E+005  hours   (1.773E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.17  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       0.00701         0.621        1000       
   Water     2.38            1.44e+003    1000       
   Soil      34.6            2.88e+003    1000       
   Sediment  63              1.3e+004     0          
     Persistence Time: 4.1e+003 hr

    Click to predict properties on the Chemicalize site


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