ChemSpider 2D Image | fluazinam | C13H4Cl2F6N4O4

fluazinam

  • Molecular FormulaC13H4Cl2F6N4O4
  • Average mass465.092 Da
  • Monoisotopic mass463.951385 Da
  • ChemSpider ID82831

More details:

Featured data source
The Merck Index Online

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

0P91PCK33Q
200-835-2 [EINECS]
2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- [ACD/Index Name]
3-Chlor-N-[3-chlor-2,6-dinitro-4-(trifluormethyl)phenyl]-5-(trifluormethyl)-2-pyridinamin [German] [ACD/IUPAC Name]
3-Chlor-N-[3-chlor-2,6-dinitro-4-(trifluormethyl)phenyl]-5-(trifluormethyl)pyridin-2-amin [German] [ACD/IUPAC Name]
3-Chloro-N-(3-chloro-5-trifluoromethyl-2- pyridyl)-α,α,α-trifluoro-2,6-dinitro-p-toluidine [ACD/IUPAC Name]
3-chloro-N-(3-chloro-5-trifluoromethyl-2-pyridyl)-α,α,α-trifluoro-2,6-dinitro-p-toluidine [ACD/IUPAC Name]
3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-2-pyridinamine
3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluorométhyl)phényl]-5-(trifluorométhyl)-2-pyridinamine [French] [ACD/IUPAC Name]
3-Chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridin-2-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

34095_RIEDEL [DBID]
46316_RIEDEL [DBID]
ASC 66825 [DBID]
ASC 67178 [DBID]
HSDB 7264 [DBID]
ICIA 192 [DBID]
IKF 1216 [DBID]
PP 192 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Organochloride; Pesticide; Amine; Organofluoride; Synthetic Compound; Fungicide Toxin, Toxin-Target Database T3D3842

    • Chemical Class:

      A member of the class of aminopyridines that is 2-amino-5-(trifluoromethyl)pyridine in which one of the amino hydrogens is replaced by a 3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl group. A fungici de used to control grey mould, downy mildew and other fungal pathogens. ChEBI CHEBI:81843
  • Gas Chromatography

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

Density: 1.8±0.1 g/cm3
Boiling Point: 376.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.3±27.9 °C
Index of Refraction: 1.571
Molar Refractivity: 86.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4956.97
ACD/KOC (pH 5.5): 15368.39
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4956.97
ACD/KOC (pH 7.4): 15368.39
Polar Surface Area: 117 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 263.3±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) =  4.02
    Log Kow (Exper. database match) =  3.56
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-008  (Modified Grain method)
    MP  (exp database):  113 deg C
    Subcooled liquid VP: 4.06E-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):  1.09
       log Kow used: 3.56 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.76 mg/L (25 deg C)
        Exper. Ref:  TOMLIN,C (1997); pH 6.8

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010602 mg/L
    Wat Sol (Exper. database match) =  1.76
       Exper. Ref:  TOMLIN,C (1997); pH 6.8

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.094E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (exp database)
  Log Kaw used:  -6.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.8780
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.0439  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.9534  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.0966
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3196
 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):  5.41E-005 Pa (4.06E-007 mm Hg)
  Log Koa (Koawin est  ): 10.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0554 
       Octanol/air (Koa) model:  0.00417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0656 E-12 cm3/molecule-sec
      Half-Life =   163.030 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.741 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.717E+005
      Log Koc:  5.570 

 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 = 2.041 (BCF = 110)
       log Kow used: 3.56 (expkow database)

 Volatilization from Water:
    Henry LC:  5.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.414E+005  hours   (1.006E+004 days)
    Half-Life from Model Lake : 2.634E+006  hours   (1.097E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0122          3.91e+003    1000       
   Water     4.72            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.607           3.89e+004    0          
     Persistence Time: 7.56e+003 hr

Click to predict properties on the Chemicalize site


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