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ChemSpider 2D Image | 1-Phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine | C21H13F3N2O

1-Phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine

  • Molecular FormulaC21H13F3N2O
  • Average mass366.336 Da
  • Monoisotopic mass366.097992 Da
  • ChemSpider ID4920406

More details:

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

1-Phenyl-4-[3-(trifluormethyl)phenoxy]phthalazin [German] [ACD/IUPAC Name]
1-Phényl-4-[3-(trifluorométhyl)phénoxy]phtalazine [French] [ACD/IUPAC Name]
1-Phenyl-4-[3-(trifluoromethyl)phenoxy]phthalazine [ACD/IUPAC Name]
Phthalazine, 1-phenyl-4-[3-(trifluoromethyl)phenoxy]- [ACD/Index Name]
1-phenyl-4-(3-(trifluoromethyl)phenoxy)phthalazine
78351-93-6 [RN]
MFCD02329689 [MDL number]
MS-1356

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

ChemDiv1_008714 [DBID]
ZINC04105943 [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: 509.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±3.0 kJ/mol
    Flash Point: 261.7±30.1 °C
    Index of Refraction: 1.606
    Molar Refractivity: 96.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6417.48
    ACD/KOC (pH 5.5): 18469.20
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6440.85
    ACD/KOC (pH 7.4): 18536.48
    Polar Surface Area: 35 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 44.4±3.0 dyne/cm
    Molar Volume: 279.4±3.0 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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.12E-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):  0.04516
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.156E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -5.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3127
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8405  (months      )
   Biowin4 (Primary Survey Model) :   3.1268  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0235
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0083
 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):  2.83E-006 Pa (2.12E-008 mm Hg)
  Log Koa (Koawin est  ): 11.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6713 E-12 cm3/molecule-sec
      Half-Life =     1.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.685E+005
      Log Koc:  5.939 

 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 = 3.843 (BCF = 6960)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.005E+004  hours   (1252 days)
    Half-Life from Model Lake : 3.279E+005  hours   (1.366E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.126           33.5         1000       
   Water     2.96            1.44e+003    1000       
   Soil      46.4            2.88e+003    1000       
   Sediment  50.5            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

    Click to predict properties on the Chemicalize site


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