ChemSpider 2D Image | 1-(4-chloro-3,5-dimethylphenoxymethyl)-3,5-dimethylpyrazol-4-amine | C14H18ClN3O

1-(4-chloro-3,5-dimethylphenoxymethyl)-3,5-dimethylpyrazol-4-amine

  • Molecular FormulaC14H18ClN3O
  • Average mass279.765 Da
  • Monoisotopic mass279.113831 Da
  • ChemSpider ID5380254

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

1-(4-chloro-3,5-dimethylphenoxymethyl)-3,5-dimethylpyrazol-4-amine
1-[(4-Chlor-3,5-dimethylphenoxy)methyl]-3,5-dimethyl-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
1-[(4-Chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethyl-1H-pyrazol-4-amine [ACD/IUPAC Name]
1-[(4-Chloro-3,5-diméthylphénoxy)méthyl]-3,5-diméthyl-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
1004192-81-7 [RN]
1H-Pyrazol-4-amine, 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethyl- [ACD/Index Name]
1-((4-Chloro-3,5-dimethylphenoxy)methyl)-3,5-dimethyl-1H-pyrazol-4-amine
1-(4-Chloro-3,5-dimethyl-phenoxymethyl)-3,5-dimeth
1-(4-Chloro-3,5-dimethyl-phenoxymethyl)-3,5-dimethyl-1 H -pyrazol-4-ylamine
1-(4-CHLORO-3,5-DIMETHYL-PHENOXYMETHYL)-3,5-DIMETHYL-1H-PYRAZOL-4-YLAMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02535064 [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: 452.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.1±3.0 kJ/mol
    Flash Point: 227.1±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 76.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.29
    ACD/KOC (pH 5.5): 1130.13
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 132.76
    ACD/KOC (pH 7.4): 1151.52
    Polar Surface Area: 53 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 39.1±7.0 dyne/cm
    Molar Volume: 225.6±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 9.24E-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):  3.33
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.878 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.703E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5488
   Biowin2 (Non-Linear Model)     :   0.4183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8818  (months      )
   Biowin4 (Primary Survey Model) :   2.9734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1552
   Biowin6 (MITI Non-Linear Model):   0.0224
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3179
 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):  0.00123 Pa (9.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.929 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0808 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0312 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.509 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  930.9
      Log Koc:  2.969 

 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 = 2.621 (BCF = 418.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.419E+006  hours   (3.091E+005 days)
    Half-Life from Model Lake : 8.093E+007  hours   (3.372E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       0.000658        3.02         1000       
   Water     8.08            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  5.11            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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