ChemSpider 2D Image | fluromidine | C7H3ClF3N3

fluromidine

  • Molecular FormulaC7H3ClF3N3
  • Average mass221.567 Da
  • Monoisotopic mass220.996765 Da
  • ChemSpider ID796159

More details:

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

13577-71-4 [RN]
1H-Imidazo[4,5-b]pyridine, 6-chloro-2-(trifluoromethyl)- [ACD/Index Name]
3H-Imidazo[4,5-b]pyridine, 6-chloro-2-(trifluoromethyl)-
6-Chlor-2-(trifluormethyl)-1H-imidazo[4,5-b]pyridin [German] [ACD/IUPAC Name]
6-Chloro-2-(trifluoromethyl)-1H-imidazo[4,5-b]pyridine [ACD/IUPAC Name]
6-Chloro-2-(trifluorométhyl)-1H-imidazo[4,5-b]pyridine [French] [ACD/IUPAC Name]
6-chloro-2-(trifluoromethyl)-3H-imidazo[4,5-b]pyridine
6-Chloro-2-trifluoromethyl-3H-imidazo[4,5-b]pyridine
Fluoromidine
fluromidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

V0MD001735 [DBID]
Caswell No. 217AA [DBID]
EPA Pesticide Chemical Code 217300 [DBID]
MLS000087639 [DBID]
SMR000023861 [DBID]
UNII:V0MD001735 [DBID]
UNII-V0MD001735 [DBID]
ZINC00494690 [DBID]
ZINC03895715 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 297.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.6±3.0 kJ/mol
Flash Point: 133.8±27.3 °C
Index of Refraction: 1.581
Molar Refractivity: 44.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 18.23
ACD/KOC (pH 5.5): 217.65
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.70
Polar Surface Area: 42 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-006  (Modified Grain method)
    Subcooled liquid VP: 7.15E-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):  950.3
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0608
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9900  (months      )
   Biowin4 (Primary Survey Model) :   3.0883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1277
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2430
 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):  0.00953 Pa (7.15E-005 mm Hg)
  Log Koa (Koawin est  ): 8.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000315 
       Octanol/air (Koa) model:  0.000128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.0102 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8455 E-12 cm3/molecule-sec
      Half-Life =     3.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1248
      Log Koc:  3.096 

 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 = 0.698 (BCF = 4.99)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+005  hours   (1.175E+004 days)
    Half-Life from Model Lake : 3.077E+006  hours   (1.282E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0245          90.2         1000       
   Water     27.3            1.44e+003    1000       
   Soil      72.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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