ChemSpider 2D Image | 2-(2-{4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]phenyl}ethoxy)quinazoline | C18H13F3N4O

2-(2-{4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]phenyl}ethoxy)quinazoline

  • Molecular FormulaC18H13F3N4O
  • Average mass358.317 Da
  • Monoisotopic mass358.104156 Da
  • ChemSpider ID117445

More details:






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

2-(2-{4-[3-(Trifluormethyl)-3H-diaziren-3-yl]phenyl}ethoxy)chinazolin [German] [ACD/IUPAC Name]
2-(2-{4-[3-(Trifluoromethyl)-3H-diaziren-3-yl]phenyl}ethoxy)quinazoline [ACD/IUPAC Name]
2-(2-{4-[3-(Trifluorométhyl)-3H-diazirén-3-yl]phényl}éthoxy)quinazoline [French] [ACD/IUPAC Name]
Quinazoline, 2-[2-[4-[3-(trifluoromethyl)-3H-diazirin-3-yl]phenyl]ethoxy]- [ACD/Index Name]
173219-33-5 [RN]
4-(4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)phenethoxy)quinazoline
CF3-Diazirinyl-fenazaquin

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 481.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 245.3±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 89.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1417.10
ACD/KOC (pH 5.5): 6271.04
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1417.45
ACD/KOC (pH 7.4): 6272.61
Polar Surface Area: 60 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 253.0±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) =  6.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-008  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  0.004893
       log Kow used: 6.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.052E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.58  (KowWin est)
  Log Kaw used:  -5.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1826
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0171
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2748
 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):  0.000129 Pa (9.66E-007 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.1464 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.192E+004
      Log Koc:  4.622 

 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 = 4.367 (BCF = 2.33e+004)
       log Kow used: 6.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.757E+004  hours   (731.9 days)
    Half-Life from Model Lake : 1.918E+005  hours   (7991 days)

 Removal In Wastewater Treatment:
    Total removal:              93.54  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.76  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       0.0204          6.73         1000       
   Water     0.932           4.32e+003    1000       
   Soil      45.7            8.64e+003    1000       
   Sediment  53.4            3.89e+004    0          
     Persistence Time: 1.1e+004 hr




                    

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