ChemSpider 2D Image | TCMDC-124576 | C18H12BrF5N4O

TCMDC-124576

  • Molecular FormulaC18H12BrF5N4O
  • Average mass475.210 Da
  • Monoisotopic mass474.011444 Da
  • ChemSpider ID2088535

More details:

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

1-[4-(4-Bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-3-(2,4-difluorophenyl)urea [ACD/IUPAC Name]
1-[4-(4-Bromophényl)-1-méthyl-3-(trifluorométhyl)-1H-pyrazol-5-yl]-3-(2,4-difluorophényl)urée [French] [ACD/IUPAC Name]
1-[4-(4-Bromphenyl)-1-methyl-3-(trifluormethyl)-1H-pyrazol-5-yl]-3-(2,4-difluorphenyl)harnstoff [German] [ACD/IUPAC Name]
N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-N'-(2,4-difluorophenyl)urea
TCMDC-124576
Urea, N-[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-N'-(2,4-difluorophenyl)- [ACD/Index Name]
GNF-PF-4492

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

ZINC01029447 [DBID]
  • Miscellaneous

    • Bio Activity:

      XC50_3D7 (uM) (Plasmodium Falciparum, Malaria): 0.793157051 GlaxoSmithKline Malaria Set

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

Density: 1.6±0.1 g/cm3
Boiling Point: 438.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.6±3.0 kJ/mol
Flash Point: 219.2±28.7 °C
Index of Refraction: 1.598
Molar Refractivity: 99.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 5.42
ACD/BCF (pH 5.5): 7765.15
ACD/KOC (pH 5.5): 21191.32
ACD/LogD (pH 7.4): 5.42
ACD/BCF (pH 7.4): 7756.56
ACD/KOC (pH 7.4): 21167.88
Polar Surface Area: 59 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 290.4±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  0.01705
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0021524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.961E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -10.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.7294
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.6862  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3900
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0885
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 16.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.1192 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.472E+005
      Log Koc:  5.168 

 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 = 3.611 (BCF = 4085)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.88E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.171E+009  hours   (9.044E+007 days)
    Half-Life from Model Lake : 2.368E+010  hours   (9.866E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       7.09e-005       6.09         1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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