1,2-naphthoquinone-2-diazo-5-sulfonyl chloride C10H5ClN2O3S structure

C10H5ClN2O3S structure
Molecular Formula C10H5ClN2O3S
Average mass 268.676 Da
Density
Boiling Point
Flash Point
Molar Refractivity
Polarizability
Surface Tension
Molar Volume
  • Miscellaneous
    • Safety:

      Treat as potentially harmful. Oxford University Chemical Safety Data (No longer updated) More details

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 94 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 597.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 258.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.97E-014 (Modified Grain method)
 Subcooled liquid VP: 6.91E-012 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): 7.038
 log Kow used: 4.00 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 15888 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Diazoniums
 Phenols
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.22E-012 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.932E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.00 (KowWin est)
 Log Kaw used: -9.424 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.424
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5012
 Biowin2 (Non-Linear Model) : 0.1395
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5246 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3900 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1518
 Biowin6 (MITI Non-Linear Model): 0.0058
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2759
 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): 9.21E-010 Pa (6.91E-012 mm Hg)
 Log Koa (Koawin est ): 13.424
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.26E+003 
 Octanol/air (Koa) model: 6.52 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 150.7951 E-12 cm3/molecule-sec
 Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.851 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4606
 Log Koc: 3.663 

 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 = 2.380 (BCF = 239.9)
 log Kow used: 4.00 (estimated)

 Volatilization from Water:
 Henry LC: 9.22E-012 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.043E+008 hours (4.345E+006 days)
 Half-Life from Model Lake : 1.138E+009 hours (4.74E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 30.06 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 29.74 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 0.0648 1.7 1000 
 Water 16.4 900 1000 
 Soil 79.6 1.8e+003 1000 
 Sediment 3.87 8.1e+003 0 
 Persistence Time: 1.15e+003 hr




 

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