ChemSpider 2D Image | 1-(2,4-Dichlorobenzyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-2(1H)-pyrimidinone | C16H14Cl2N4O

1-(2,4-Dichlorobenzyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-2(1H)-pyrimidinone

  • Molecular FormulaC16H14Cl2N4O
  • Average mass349.215 Da
  • Monoisotopic mass348.054474 Da
  • ChemSpider ID580605

More details:

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

1-(2,4-Dichlorbenzyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-2(1H)-pyrimidinone [ACD/IUPAC Name]
1-(2,4-Dichlorobenzyl)-4-(3,5-diméthyl-1H-pyrazol-1-yl)-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
2(1H)-Pyrimidinone, 1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)- [ACD/Index Name]
1-(2,4-dichlorobenzyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)pyrimidin-2(1H)-one
1-(2,4-Dichloro-benzyl)-4-(3,5-dimethyl-pyrazol-1-yl)-1H-pyrimidin-2-one
1-[(2,4-dichlorophenyl)methyl]-4-(3,5-dimethylpyrazol-1-yl)pyrimidin-2-one
908230-41-1 [RN]

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

MLS000083856 [DBID]
SMR000048480 [DBID]
ZINC02348001 [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: 543.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.3±32.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 391.32
    ACD/KOC (pH 5.5): 2496.55
    ACD/LogD (pH 7.4): 3.71
    ACD/BCF (pH 7.4): 391.32
    ACD/KOC (pH 7.4): 2496.55
    Polar Surface Area: 50 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 249.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-009  (Modified Grain method)
    Subcooled liquid VP: 2E-007 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):  2.054
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.002E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -8.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3258
   Biowin2 (Non-Linear Model)     :   0.0079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8645  (months      )
   Biowin4 (Primary Survey Model) :   2.8762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2420
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2481
 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):  2.67E-005 Pa (2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  1.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.803 
       Mackay model           :  0.9 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.9414 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.677E+005
      Log Koc:  5.225 

 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 = 2.442 (BCF = 276.4)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.845E+007  hours   (7.688E+005 days)
    Half-Life from Model Lake : 2.013E+008  hours   (8.387E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.00175         1.07         1000       
   Water     8.67            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.16            1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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