BAM C7H5Cl2NO structure – Flashcards

Flashcard maker : Sara Edwards

C7H5Cl2NO structure
Molecular Formula C7H5Cl2NO
Average mass 190.027 Da
Density 1.4±0.1 g/cm3
Boiling Point 266.5±30.0 °C at 760 mmHg
Flash Point 115.0±24.6 °C
Molar Refractivity 45.0±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 51.3±3.0 dyne/cm
Molar Volume 132.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      196-200 °C SynQuest
      200 °C TCI D1177
      198-200 °C Alfa Aesar
      199 °C Jean-Claude Bradley Open Melting Point Dataset 1740
      198 °C Jean-Claude Bradley Open Melting Point Dataset 14394
      197.5 °C Jean-Claude Bradley Open Melting Point Dataset 18350
      198-200 °C Alfa Aesar A10865
      196-200 °C SynQuest 63247, 4648-5-X6
      198-200 °C Oakwood
      196-199 °C Indofine
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      200 °C TCI
      200 °C TCI D1177
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10865
      Irritant SynQuest 4648-5-X6, 63247
  • Gas Chromatography
    • Retention Index (Kovats):

      1563 (estimated with error: 89) NIST Spectra mainlib_135804, replib_117205, replib_237198
      1674 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 2008584; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1641.8 (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: 2008584; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 266.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 115.0±24.6 °C
Index of Refraction: 1.597
Molar Refractivity: 45.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.50
ACD/KOC (pH 5.5): 117.95
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.50
ACD/KOC (pH 7.4): 117.95
Polar Surface Area: 43 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 132.0±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) = 0.90
 Log Kow (Exper. database match) = 0.77
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 334.97 (Adapted Stein & Brown method)
 Melting Pt (deg C): 121.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method)
 MP (exp database): 196-199 deg C
 Subcooled liquid VP: 0.000299 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): 1.081e+004
 log Kow used: 0.77 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2730 mg/L (23 deg C)
 Exper. Ref: GEYER,H ET AL (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1247.3 mg/L
 Wat Sol (Exper. database match) = 2730.00
 Exper. Ref: GEYER,H ET AL (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.22E-009 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.099E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.77 (exp database)
 Log Kaw used: -7.302 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.072
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5024
 Biowin2 (Non-Linear Model) : 0.2632
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3118 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4483 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3104
 Biowin6 (MITI Non-Linear Model): 0.1041
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8226
 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): 0.0399 Pa (0.000299 mm Hg)
 Log Koa (Koawin est ): 8.072
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.53E-005 
 Octanol/air (Koa) model: 2.9E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00271 
 Mackay model : 0.00598 
 Octanol/air (Koa) model: 0.00231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.8796 E-12 cm3/molecule-sec
 Half-Life = 3.714 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 44.573 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00435 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.9
 Log Koc: 2.149 

 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: 0.77 (expkow database)

 Volatilization from Water:
 Henry LC: 1.22E-009 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.616E+005 hours (2.756E+004 days)
 Half-Life from Model Lake : 7.217E+006 hours (3.007E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 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 0.0166 89.1 1000 
 Water 42.8 900 1000 
 Soil 57.1 1.8e+003 1000 
 Sediment 0.087 8.1e+003 0 
 Persistence Time: 1.02e+003 hr


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