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Search term: GXWPWMQQYLWQDV-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 5-Bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]nicotinamide | C13H7BrClF3N2O

5-Bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]nicotinamide

  • Molecular FormulaC13H7BrClF3N2O
  • Average mass379.560 Da
  • Monoisotopic mass377.938232 Da
  • ChemSpider ID1588804

More details:






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

3-Pyridinecarboxamide, 5-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]- [ACD/Index Name]
5-Brom-N-[4-chlor-3-(trifluormethyl)phenyl]nicotinamid [German] [ACD/IUPAC Name]
5-Bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]nicotinamide [ACD/IUPAC Name]
5-Bromo-N-[4-chloro-3-(trifluorométhyl)phényl]nicotinamide [French] [ACD/IUPAC Name]
5-BROMO-N-[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]PYRIDINE-3-CARBOXAMIDE
MFCD06336867

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

ZINC02655835 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 348.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 164.8±27.9 °C
Index of Refraction: 1.601
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.24
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.96
ACD/KOC (pH 5.5): 4060.09
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 770.53
ACD/KOC (pH 7.4): 4052.57
Polar Surface Area: 42 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 223.2±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  1.543
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.606E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -9.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1908
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2364  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8936  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0495
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0656
 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):  0.00014 Pa (1.05E-006 mm Hg)
  Log Koa (Koawin est  ): 13.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.436 
       Mackay model           :  0.632 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6468 E-12 cm3/molecule-sec
      Half-Life =    16.537 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6938
      Log Koc:  3.841 

 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 = 2.387 (BCF = 243.7)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.782E+008  hours   (1.159E+007 days)
    Half-Life from Model Lake : 3.035E+009  hours   (1.265E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       1.41e-005       397          1000       
   Water     4.04            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.78            3.89e+004    0          
     Persistence Time: 8.12e+003 hr




                    

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