ChemSpider 2D Image | 4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1(2H)-phthalazinone | C15H9ClF3N3O

4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1(2H)-phthalazinone

  • Molecular FormulaC15H9ClF3N3O
  • Average mass339.700 Da
  • Monoisotopic mass339.038635 Da
  • ChemSpider ID2047375

More details:

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

1(2H)-Phthalazinone, 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]- [ACD/Index Name]
303148-44-9 [RN]
4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-1(2H)-phthalazinone
4-{[3-Chlor-5-(trifluormethyl)-2-pyridinyl]methyl}-1(2H)-phthalazinon [German] [ACD/IUPAC Name]
4-{[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]méthyl}-1(2H)-phtalazinone [French] [ACD/IUPAC Name]
4-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}-1(2H)-phthalazinone [ACD/IUPAC Name]
4-((3-CHLORO-5-(TRIFLUOROMETHYL)-2-PYRIDINYL)METHYL)-1(2H)-PHTHALAZINONE
4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-1,2-dihydrophthalazin-1-one
4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}-2H-phthalazin-1-one
MFCD00214698 [MDL number]

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

ZINC03128066 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.623
    Molar Refractivity: 78.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.01
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.75
    ACD/KOC (pH 5.5): 1219.05
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 143.74
    ACD/KOC (pH 7.4): 1219.02
    Polar Surface Area: 54 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 45.0±7.0 dyne/cm
    Molar Volume: 223.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-010  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  1.514
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3688 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2169
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4399  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8306  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2801
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3805
 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):  4.56E-006 Pa (3.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.658 
       Octanol/air (Koa) model:  61.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1128 E-12 cm3/molecule-sec
      Half-Life =     2.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.576E+005
      Log Koc:  5.197 

 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 = 2.613 (BCF = 409.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.506E+008  hours   (2.294E+007 days)
    Half-Life from Model Lake : 6.006E+009  hours   (2.503E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       0.000118        50.2         1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr

    Click to predict properties on the Chemicalize site


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