Carbendazim C9H9N3O2 structure

Flashcard maker : Ember Wagner

Molecular Formula C9H9N3O2
Average mass 191.187 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 52.6±0.3 cm3
Polarizability 20.9±0.5 10-24cm3
Surface Tension 69.4±3.0 dyne/cm
Molar Volume 134.5±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      300 °C (Decomposes) LabNetwork LN00220311
      302-307 °C (Decomposes) FooDB FDB008442
  • Miscellaneous
    • Therapeutical Effect:

      Antinematodal Agents,Mutagens Sean Ekins
  • Gas Chromatography
    • Retention Index (Kovats):

      1826 (estimated with error: 89) NIST Spectra mainlib_60156, replib_117209, replib_60513, replib_104278

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 47.30
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.70
ACD/KOC (pH 7.4): 175.21
Polar Surface Area: 67 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 134.5±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) = 1.55
 Log Kow (Exper. database match) = 1.52
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 404.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 149.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.44E-009 (Modified Grain method)
 MP (exp database): 300 dec deg C
 VP (exp database): 7.50E-10 mm Hg at 20 deg C
 Subcooled liquid VP: 3.93E-007 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2441
 log Kow used: 1.52 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 29 mg/L (24 deg C)
 Exper. Ref: TOMLIN,C (1994) @ pH4

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3112.4 mg/L
 Wat Sol (Exper. database match) = 29.00
 Exper. Ref: TOMLIN,C (1994) @ pH4

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.49E-012 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.12E-11 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.606E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.52 (exp database)
 Log Kaw used: -9.062 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 10.582
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7361
 Biowin2 (Non-Linear Model) : 0.7864
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7300 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7655 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1332
 Biowin6 (MITI Non-Linear Model): 0.1116
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3748
 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): 5.24E-005 Pa (3.93E-007 mm Hg)
 Log Koa (Koawin est ): 10.582
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0573 
 Octanol/air (Koa) model: 0.00938 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.674 
 Mackay model : 0.821 
 Octanol/air (Koa) model: 0.429 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.6528 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 175.8
 Log Koc: 2.245 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec
 Kb Half-Life at pH 8: 83.944 years 
 Kb Half-Life at pH 7: 839.445 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.470 (BCF = 2.954)
 log Kow used: 1.52 (expkow database)

 Volatilization from Water:
 Henry LC: 2.12E-011 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 3.819E+007 hours (1.591E+006 days)
 Half-Life from Model Lake : 4.166E+008 hours (1.736E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.89 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 0.00249 1.28 1000 
 Water 32.7 900 1000 
 Soil 67.2 1.8e+003 1000 
 Sediment 0.0836 8.1e+003 0 
 Persistence Time: 1.17e+003 hr




 

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