Triclopyr C7H4Cl3NO3 structure – Flashcards

Flashcard maker : Matilda Campbell

Molecular Formula C7H4Cl3NO3
Average mass 256.471 Da
Density 1.7±0.1 g/cm3
Boiling Point 359.1±37.0 °C at 760 mmHg
Flash Point 171.0±26.5 °C
Molar Refractivity 51.9±0.3 cm3
Polarizability 20.6±0.5 10-24cm3
Surface Tension 59.8±3.0 dyne/cm
Molar Volume 153.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      149 °C Jean-Claude Bradley Open Melting Point Dataset 22671
      146-149 °C LabNetwork LN01300332
  • Miscellaneous
    • Safety:

      GHS07 Biosynth W-105569
      H302 Biosynth W-105569
      Warning Biosynth W-105569
  • Gas Chromatography
    • Retention Index (Kovats):

      1859 (estimated with error: 89) NIST Spectra mainlib_214153, replib_290024

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

Density: 1.7±0.1 g/cm3
Boiling Point: 359.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 171.0±26.5 °C
Index of Refraction: 1.591
Molar Refractivity: 51.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 153.6±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) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 354.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 135.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.78E-006 (Modified Grain method)
 MP (exp database): 149 deg C
 VP (exp database): 1.26E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 2.12E-005 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): 374.9
 log Kow used: 2.53 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 440 mg/L (25 deg C)
 Exper. Ref: SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8363 mg/L
 Wat Sol (Exper. database match) = 440.00
 Exper. Ref: SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.14E-009 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 9.66E-10 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.203E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: -7.403 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 9.933
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1282
 Biowin2 (Non-Linear Model) : 0.0044
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1049 (months )
 Biowin4 (Primary Survey Model) : 3.4256 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3682
 Biowin6 (MITI Non-Linear Model): 0.0479
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5657
 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): 0.00283 Pa (2.12E-005 mm Hg)
 Log Koa (Koawin est ): 9.933
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00106 
 Octanol/air (Koa) model: 0.0021 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0369 
 Mackay model : 0.0783 
 Octanol/air (Koa) model: 0.144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.8393 E-12 cm3/molecule-sec
 Half-Life = 2.210 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.523 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 48.63
 Log Koc: 1.687 

 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 = 0.500 (BCF = 3.162)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 9.66E-010 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 9.706E+005 hours (4.044E+004 days)
 Half-Life from Model Lake : 1.059E+007 hours (4.412E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 3.18 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.08 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 0.00555 53 1000 
 Water 14.4 1.44e+003 1000 
 Soil 85.5 2.88e+003 1000 
 Sediment 0.13 1.3e+004 0 
 Persistence Time: 2.38e+003 hr


Click to predict properties on the Chemicalize site

Get an explanation on any task
Get unstuck with the help of our AI assistant in seconds