ChemSpider 2D Image | fluprazine | C14H19F3N4O

fluprazine

  • Molecular FormulaC14H19F3N4O
  • Average mass316.322 Da
  • Monoisotopic mass316.151093 Da
  • ChemSpider ID64297

More details:






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

(2-(4-(a,a,a-trifluoro-m-tolyl)-1-piperazinyl)ethyl)urea
1-(2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl)urea [ACD/IUPAC Name]
1-(2-{4-[3-(Trifluorométhyl)phényl]-1-pipérazinyl}éthyl)urée [French] [ACD/IUPAC Name]
5191
713BBL6840
76716-60-4 [RN]
fluprazine [INN]
Urea, N-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]- [ACD/Index Name]
(2-(4-(α,α,α-Trifluoro-m-tolyl)-1-piperazinyl)ethyl)urea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DU 27716 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 431.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 214.8±28.7 °C
Index of Refraction: 1.521
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): 0.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.25
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 11.46
ACD/KOC (pH 7.4): 191.12
Polar Surface Area: 62 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 250.0±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-007  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  782.8
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13849 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.943E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -12.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3340
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4776  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5410  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1359
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1234
 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):  0.000764 Pa (5.73E-006 mm Hg)
  Log Koa (Koawin est  ): 14.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00393 
       Octanol/air (Koa) model:  37.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.124 
       Mackay model           :  0.239 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3082 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4866
      Log Koc:  3.687 

 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 = 0.291 (BCF = 1.956)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.338E+011  hours   (1.391E+010 days)
    Half-Life from Model Lake : 3.641E+012  hours   (1.517E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.7e-008        3.2          1000       
   Water     42.2            4.32e+003    1000       
   Soil      57.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 1.87e+003 hr




                    

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