3,3′-Dichlorobenzidine C12H10Cl2N2 structure

C12H10Cl2N2 structure
Molecular Formula C12H10Cl2N2
Average mass 253.127 Da
Density 1.4±0.1 g/cm3
Boiling Point 385.0±37.0 °C at 760 mmHg
Flash Point 186.6±26.5 °C
Molar Refractivity 69.1±0.3 cm3
Polarizability 27.4±0.5 10-24cm3
Surface Tension 57.3±3.0 dyne/cm
Molar Volume 183.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Gray to purple, crystalline solid. NIOSH DD0525000
    • Safety:

      Danger Biosynth W-109050
      GHS07; GHS08; GHS09 Biosynth W-109050
      H312; H317; H350; H410 Biosynth W-109050
      IRRITANT Matrix Scientific 063869
      P201; P273; P280; P308+P313; P501 Biosynth W-109050
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH DD0525000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH DD0525000
    • Symptoms:

      Skin sensitization, dermatitis; headache, dizziness; caustic burns; frequent urination, dysuria; hematuria (blood in the urine); gastrointestinal upset; upper respiratory infection; [potential occupat
      ional carcinogen] NIOSH DD0525000
    • Target Organs:

      Bladder, liver, lung, skin, gastrointestinal tract Cancer Site [in animals: liver ; bladder cancer] NIOSH DD0525000
    • Incompatibility:

      None reported NIOSH DD0525000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH DD0525000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL : [1910.1007] See Appendix B NIOSH DD0525000
  • Gas Chromatography
    • Retention Index (Kovats):

      2350 (estimated with error: 89) NIST Spectra mainlib_114972, replib_27794, replib_232568
    • Retention Index (Lee):

      395.3 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 91941; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2406.1 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 91941; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2450.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(2min) =;3C/min =;175C (4min) =; 3C/min =; 240C =; 7C/min=;320C(10min); CAS no: 91941; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lacorte, S.; Guiffard, I.; Fraisse, D.; Barcelo, D., Broad spectrum analysis of 109 priority compounds listed in the 76/464/CEE council directive using solid-phase extraction and GC/EI/MS, Anal. Chem., 72, 2000, 1430-1440.) NIST Spectra nist ri
      2463 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 250 C; End time: 12 min; Start time: 2 min; CAS no: 91941; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., EUR 10388, 1986, 123-127.) NIST Spectra nist ri
    • Retention Index (Linear):

      2416.64 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 91941; Active phase: Ultra-1; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Gas chromatography-mass spectrometry coupled with pseudo-Sadtler retention indices, for the identification of components in the essential oil of Curcuma longa L., J. Chromatogr. A, 760, 1997, 303-308.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 385.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.6±26.5 °C
Index of Refraction: 1.679
Molar Refractivity: 69.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.56
ACD/KOC (pH 5.5): 1714.12
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 231.93
ACD/KOC (pH 7.4): 1716.80
Polar Surface Area: 52 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 183.2±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) = 3.21
 Log Kow (Exper. database match) = 3.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 407.27 (Adapted Stein & Brown method)
 Melting Pt (deg C): 155.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.16E-006 (Modified Grain method)
 MP (exp database): 132-133 deg C
 BP (exp database): 368 deg C
 Subcooled liquid VP: 4.92E-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): 22.86
 log Kow used: 3.51 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 3.1 mg/L (25 deg C)
 Exper. Ref: BANERJEE,S ET AL. (1980)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 14.995 mg/L
 Wat Sol (Exper. database match) = 3.10
 Exper. Ref: BANERJEE,S ET AL. (1980)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.84E-011 atm-m3/mole
 Group Method: 5.11E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.061E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.51 (exp database)
 Log Kaw used: -8.935 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.445
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2053
 Biowin2 (Non-Linear Model) : 0.0002
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9567 (months )
 Biowin4 (Primary Survey Model) : 2.9351 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2947
 Biowin6 (MITI Non-Linear Model): 0.0010
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0967
 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): 0.00656 Pa (4.92E-005 mm Hg)
 Log Koa (Koawin est ): 12.445
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000457 
 Octanol/air (Koa) model: 0.684 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0162 
 Mackay model : 0.0353 
 Octanol/air (Koa) model: 0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.5704 E-12 cm3/molecule-sec
 Half-Life = 0.270 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.244 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0258 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7489
 Log Koc: 3.874 

 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 = 2.003 (BCF = 100.6)
 log Kow used: 3.51 (expkow database)

 Volatilization from Water:
 Henry LC: 5.11E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.823E+007 hours (7.595E+005 days)
 Half-Life from Model Lake : 1.989E+008 hours (8.286E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 13.26 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 13.08 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 0.000249 6.49 1000 
 Water 9.19 1.44e+003 1000 
 Soil 90 2.88e+003 1000 
 Sediment 0.811 1.3e+004 0 
 Persistence Time: 2.83e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out