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4-Chloro-1-phenyl-5-(trifluoromethyl)phthalazine

ChemSpider ID: 15877544
Molecular Formula: C₁₅H₈ClF₃N₂
Average mass: 308.685608 Da
Monoisotopic mass: 308.032806 Da
Systematic name

4-Chloro-1-phenyl-5-(trifluoromethyl)phthalazine
SMILES and InChIs

SMILES:

FC(F)(F)c1cccc2c1c(Cl)nnc2c3ccccc3 Copied

Std. InChI:

InChI=1S/C15H8ClF3N2/c16-14-12-10(7-4-8-11(12)15(17,18)19)13(20-21-14)9-5-2-1-3-6-9/h1-8H Copied

Std. InChIKey:

XRNFIXLKEDRRDZ-UHFFFAOYSA-N Copied
Cite this record
CSID:15877544, http://www.chemspider.com/Chemical-Structure.15877544.html (accessed 14:52, May 24, 2012) Copied

ChemSpider Searches

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	3.785	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.79	ACD/LogD (pH 7.4):	3.79
ACD/BCF (pH 5.5):	443.14	ACD/BCF (pH 7.4):	443.14
ACD/KOC (pH 5.5):	2728.95	ACD/KOC (pH 7.4):	2728.95
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	25.78 Å²
Index of Refraction:	1.592	Molar Refractivity:	74.745 cm³
Molar Volume:	220.743 cm³	Polarizability:	29.631 10^-24cm³
Surface Tension:	43.1730003356934 dyne/cm	Density:	1.398 g/cm³
Flash Point:	222.028 °C	Enthalpy of Vaporization:	67.416 kJ/mol
Boiling Point:	443.511 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  1.606
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1514 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.641E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -3.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0258
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8195  (months      )
   Biowin4 (Primary Survey Model) :   2.9675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0822
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1114
 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):  0.000243 Pa (1.82E-006 mm Hg)
  Log Koa (Koawin est  ): 7.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  2.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.309 
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.0017 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6719 E-12 cm3/molecule-sec
      Half-Life =     4.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.25E+004
      Log Koc:  4.966 

 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 = 2.756 (BCF = 569.5)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      119.5  hours   (4.979 days)
    Half-Life from Model Lake :       1451  hours   (60.45 days)

 Removal In Wastewater Treatment:
    Total removal:              55.63  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.91  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.532           96.1         1000       
   Water     9.28            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  8.95            1.3e+004     0          
     Persistence Time: 2.32e+003 hr