amicarbazone C10H19N5O2 structure

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C10H19N5O2 structure
Molecular Formula C10H19N5O2
Average mass 241.290 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 63.3±0.5 cm3
Polarizability 25.1±0.5 10-24cm3
Surface Tension 45.4±7.0 dyne/cm
Molar Volume 188.5±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      134-138 °C LabNetwork LN00191792
    • Experimental Solubility:

      10 mM in DMSO MedChem Express HY-17513
      DMSO 120mg/mL ;Water <1mg/mL; Ethanol <1mg/mL MedChem Express HY-17513
  • Miscellaneous
    • Appearance:

      White powder Chemodex A0259
    • Safety:

      IRRITANT Matrix Scientific 093692
    • Bio Activity:

      Amicarbazone(BAY-MKH3586; BAY314666) is a potent inhibitor of photosynthetic electron transport via binding to the Qb domain of photosystem II (PSII); herbicide with a broad spectrum of weed control. MedChem Express
      Amicarbazone(BAY-MKH3586; BAY314666) is a potent inhibitor of photosynthetic electron transport via binding to the Qb domain of photosystem II (PSII); herbicide with a broad spectrum of weed control.; IC50 value:; Target: PSII inhibitor; The phenotypic responses of sensitive plants exposed to amicarbazone include chlorosis, stunted growth, tissue necrosis, and death. MedChem Express HY-17513
      Amicarbazone(BAY-MKH3586; BAY314666) is a potent inhibitor of photosynthetic electron transport via binding to the Qb domain of photosystem II (PSII); herbicide with a broad spectrum of weed control.;IC50 value:;Target: PSII inhibitor;The phenotypic responses of sensitive plants exposed to amicarbazone include chlorosis, stunted growth, tissue necrosis, and death. Its efficacy as both a foliar- and root-applied herbicide suggests that absorption and translocation of this compound is very rapid. As a result, its efficacy is susceptible to the most common form of resistance to PSII inhibitors. Nonetheless, amicarbazone has a good selectivity profile and is a more potent herbicide than atrazine, which enables its use at lower rates than those of traditional photosynthetic inhibitors. MedChem Express HY-17513
      Others MedChem Express HY-17513

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.587
Molar Refractivity: 63.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.99
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.45
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 33.45
Polar Surface Area: 91 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 188.5±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) = 1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 423.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 176.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.99E-008 (Modified Grain method)
 Subcooled liquid VP: 2.25E-006 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): 2287
 log Kow used: 1.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 924.01 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.98E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.316E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.24 (KowWin est)
 Log Kaw used: -12.092 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.332
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4487
 Biowin2 (Non-Linear Model) : 0.1052
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4538 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3462 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3597
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0619
 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): 0.0003 Pa (2.25E-006 mm Hg)
 Log Koa (Koawin est ): 13.332
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.01 
 Octanol/air (Koa) model: 5.27 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.265 
 Mackay model : 0.444 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.2226 E-12 cm3/molecule-sec
 Half-Life = 1.719 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.627 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 387.8
 Log Koc: 2.589 

 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 = 0.258 (BCF = 1.812)
 log Kow used: 1.24 (estimated)

 Volatilization from Water:
 Henry LC: 1.98E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.593E+010 hours (1.914E+009 days)
 Half-Life from Model Lake : 5.011E+011 hours (2.088E+010 days)

 Removal In Wastewater Treatment:
 Total removal: 1.92 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.82 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 3.6e-007 41.3 1000 
 Water 37.4 900 1000 
 Soil 62.5 1.8e+003 1000 
 Sediment 0.0843 8.1e+003 0 
 Persistence Time: 1.11e+003 hr




 

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