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Flupoxam

Molecular FormulaC₁₉H₁₄ClF₅N₄O₂
Average mass460.785 Da
Monoisotopic mass460.072540 Da
ChemSpider ID77871

More details:

Names and Synonyms
Database ID(s)

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

1-(4-Chloro-3-((2,2,3,3,3-pentafluoropropoxy)methyl)phenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxamide

1-{4-Chlor-3-[(2,2,3,3,3-pentafluorpropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]

1-{4-Chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl}-5-phenyl-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]

1-{4-Chloro-3-[(2,2,3,3,3-pentafluoropropoxy)méthyl]phényl}-5-phényl-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]

119126-15-7 [RN]

1H-1,2,4-Triazole-3-carboxamide, 1-[4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl]-5-phenyl- [ACD/Index Name]

Flupoxam

G7Q93JFI8D

1-(4-Chloor-3-(2,2,3,3,3-pentafluorpropoxymethyl)fenyl)-5-fenyl-1H-1,2,4-triazool-3-carboxamide [Dutch]

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1-(4-Chlor-3-(2,2,3,3,3-pentafluorpropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazol-3-carboxamid [German]

1-(4-Chlor-3-(2,2,3,3,3-pentafluorpropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazol-3-carboxamid [Danish]

1-(4-Chlor-3-(2,2,3,3,3-pentafluorpropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazol-3-carboxamid [German]

1-(4-Chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxamide

1-(4-Chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl)-5-phenyl-1H-1,2,4-triazole-3-carboxamide [French]

1-(4-Cloro-3-(2,2,3,3,3-pentafluoropropossimetil)fenil)-5-fenil-1H-1,2,4-triazol-3-carbossammida [Italian]

1-(4-Cloro-3-(2,2,3,3,3-pentafluoropropoximetil)fenil)-5-fenil-1H-1,2,4-triazol-3-carboxamida [Spanish]

1-(4-Cloro-3-(2,2,3,3,3-pentafluoropropoximetil)fenil)-5-fenil-1H-1,2,4-triazole-3-carboxamida [Portuguese]

1-[4-CHLORO-3-((2,2,3,3,3-PENTAFLUOROPROPOXY)METHYL)PHENYL]-5-PHENYL-1H-1,2,4-TRIAZOLE-3-CARBOXAMIDE

1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2 ,4-triazole-3-carboxamide

1-[4-chloro-3-(2,2,3,3,3-pentafluoropropoxymethyl)phenyl]-5-phenyl-1,2,4-triazole-3-carboxamide

1-[4-Chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl]-5-phenyl-1H-1,2,4-triazole-3-carboxamide, 9CI

1H-1,2,4-Triazole-3-carboxamide, 1-(4-chloro-3-((2,2,3,3,3-pentafluoropropoxy)methyl)phenyl)-5-phenyl-

1H-1,2,4-Triazole-3-carboxamide,1-[4-chloro-3-[(2,2,3,3,3-pentafluoropropoxy)methyl]phenyl]-5-phenyl-

C18543

EE4117507

Flupoxam [ISO:BSI]

KNW-739

MFCD16038152

MON-18500

UNII:G7Q93JFI8D

UNII-G7Q93JFI8D

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

KNW 739 [DBID]

MON 18500 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  144-148 °C FooDB FDB021264

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

Density:	1.5±0.1 g/cm³
Boiling Point:	555.7±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	83.7±3.0 kJ/mol
Flash Point:	289.9±32.9 °C
Index of Refraction:	1.574
Molar Refractivity:	101.7±0.5 cm³
#H bond acceptors:	6
#H bond donors:	2
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	1

ACD/LogP:	5.67
ACD/LogD (pH 5.5):	4.55
ACD/BCF (pH 5.5):	1696.04
ACD/KOC (pH 5.5):	7132.28
ACD/LogD (pH 7.4):	4.55
ACD/BCF (pH 7.4):	1696.04
ACD/KOC (pH 7.4):	7132.28
Polar Surface Area:	83 Å²
Polarizability:	40.3±0.5 10^-24cm³
Surface Tension:	43.0±7.0 dyne/cm
Molar Volume:	308.0±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-011  (Modified Grain method)
    MP  (exp database):  146 deg C
    VP  (exp database):  1.50E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 2.36E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.2003
       log Kow used: 4.45 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 7.4

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.35978 mg/L
    Wat Sol (Exper. database match) =  1.00
       Exper. Ref:  TOMLIN,C (1997); pH 7.4

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.22E-017  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.10E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.839E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -5.429  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3677
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2083  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7903  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2521
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 9.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  0.00186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  0.129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7479 E-12 cm3/molecule-sec
      Half-Life =     1.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.332E+005
      Log Koc:  5.865 

 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 = 2.729 (BCF = 535.9)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.381E+004  hours   (575.5 days)
    Half-Life from Model Lake : 1.509E+005  hours   (6286 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.0857          38           1000       
   Water     4.39            4.32e+003    1000       
   Soil      89.6            8.64e+003    1000       
   Sediment  5.92            3.89e+004    0          
     Persistence Time: 6.7e+003 hr

Click to predict properties on the Chemicalize site

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Flupoxam

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