ChemSpider 2D Image | Norflurazon-desmethyl | C11H7ClF3N3O

Norflurazon-desmethyl

  • Molecular FormulaC11H7ClF3N3O
  • Average mass289.641 Da
  • Monoisotopic mass289.022980 Da
  • ChemSpider ID512239

More details:

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

23576-24-1 [RN]
3(2H)-Pyridazinone, 5-amino-4-chloro-2-(3-(trifluoromethyl)phenyl)-
3(2H)-Pyridazinone, 5-amino-4-chloro-2-(α,α,α-trifluoro-m-tolyl)-
3(2H)-Pyridazinone, 5-amino-4-chloro-2-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
4-Chloro-5-amino-2-(α,α,α-trifluoro-meta-tolyl)-3(2H)-pyridazinone
5-Amino-4-chlor-2-[3-(trifluormethyl)phenyl]-3(2H)-pyridazinon
5-Amino-4-chlor-2-[3-(trifluormethyl)phenyl]-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
5-Amino-4-chloro-2-[3-(trifluoromethyl)phenyl]-3(2H)-pyridazinone [ACD/IUPAC Name]
5-Amino-4-chloro-2-[3-(trifluorométhyl)phényl]-3(2H)-pyridazinone
5-Amino-4-chloro-2-[3-(trifluorométhyl)phényl]-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 330.2±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 153.5±30.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 62.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.03
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.18
    ACD/KOC (pH 5.5): 220.45
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.18
    ACD/KOC (pH 7.4): 220.46
    Polar Surface Area: 59 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 185.7±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.35E-007  (Modified Grain method)
    Subcooled liquid VP: 1.96E-005 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):  478.6
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  823.26 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.649E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1317
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8974  (months      )
   Biowin4 (Primary Survey Model) :   3.0981  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0177
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6564
 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):  0.00261 Pa (1.96E-005 mm Hg)
  Log Koa (Koawin est  ): 10.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.00555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0398 
       Mackay model           :  0.0841 
       Octanol/air (Koa) model:  0.307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6700 E-12 cm3/molecule-sec
      Half-Life =     1.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.804 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1928
      Log Koc:  3.285 

 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 = 0.625 (BCF = 4.215)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.754E+007  hours   (7.31E+005 days)
    Half-Life from Model Lake : 1.914E+008  hours   (7.974E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.000495        25.2         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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