Desphenyl Chloridazon C4H4ClN3O structure

C4H4ClN3O structure
Molecular Formula C4H4ClN3O
Average mass 145.547 Da
Density 1.8±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 31.9±0.5 cm3
Polarizability 12.6±0.5 10-24cm3
Surface Tension 71.2±7.0 dyne/cm
Molar Volume 81.0±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-24054]
    • Safety:

      20/21/22 Novochemy
      [NC-24054]
      20/21/36/37/39 Novochemy
      [NC-24054]
      GHS07; GHS09 Novochemy
      [NC-24054]
      H332; H403 Novochemy
      [NC-24054]
      P332+P313; P305+P351+P338 Novochemy
      [NC-24054]
      R52/53 Novochemy
      [NC-24054]
      Warning Novochemy
      [NC-24054]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.718
Molar Refractivity: 31.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.79
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.75
Polar Surface Area: 67 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 71.2±7.0 dyne/cm
Molar Volume: 81.0±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) = -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 362.79 (Adapted Stein & Brown method)
 Melting Pt (deg C): 142.61 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.23E-006 (Modified Grain method)
 Subcooled liquid VP: 6.55E-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): 8.782e+004
 log Kow used: -1.59 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 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 : 1.27E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.225E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -1.59 (KowWin est)
 Log Kaw used: -10.285 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.695
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7207
 Biowin2 (Non-Linear Model) : 0.5496
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7288 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5804 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3260
 Biowin6 (MITI Non-Linear Model): 0.0613
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0382
 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): 0.00873 Pa (6.55E-005 mm Hg)
 Log Koa (Koawin est ): 8.695
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000344 
 Octanol/air (Koa) model: 0.000122 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0123 
 Mackay model : 0.0267 
 Octanol/air (Koa) model: 0.00964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 33.2910 E-12 cm3/molecule-sec
 Half-Life = 0.321 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.855 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec
 Half-Life = 7.045 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.0195 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 85
 Log Koc: 1.929 

 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: -1.59 (estimated)

 Volatilization from Water:
 Henry LC: 1.27E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.562E+008 hours (2.317E+007 days)
 Half-Life from Model Lake : 6.067E+009 hours (2.528E+008 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 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 1.81e-005 7.37 1000 
 Water 46.4 900 1000 
 Soil 53.5 1.8e+003 1000 
 Sediment 0.0891 8.1e+003 0 
 Persistence Time: 973 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out