1,2-Dichloro-3-iodobenzene C6H3Cl2I structure

C6H3Cl2I structure
Molecular Formula C6H3Cl2I
Average mass 272.898 Da
Density 2.0±0.1 g/cm3
Boiling Point 242.1±0.0 °C at 760 mmHg
Flash Point 114.6±21.8 °C
Molar Refractivity 49.0±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 47.0±3.0 dyne/cm
Molar Volume 135.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White to Light-yellow Solid Novochemy
      [NC-44381]
    • Safety:

      20/21/22 Novochemy
      [NC-44381]
      20/21/36/37/39 Novochemy
      [NC-44381]
      26-37 Alfa Aesar A11647
      36/37/38 Alfa Aesar A11647
      GHS07 Biosynth W-107359
      GHS07; GHS09 Novochemy
      [NC-44381]
      H315; H319; H335 Biosynth W-107359
      H315-H319-H335 Alfa Aesar A11647
      H332; H403 Novochemy
      [NC-44381]
      Irritant SynQuest 1600-M-X3, 67835
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-44381]
      P261; P305+P351+P338 Biosynth W-107359
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11647
      R52/426 Novochemy
      [NC-44381]
      Warning Alfa Aesar A11647
      Warning Biosynth W-107359
      Warning Novochemy
      [NC-44381]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11647
  • Gas Chromatography

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

Density: 2.0±0.1 g/cm3
Boiling Point: 242.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 114.6±21.8 °C
Index of Refraction: 1.643
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1028.71
ACD/KOC (pH 5.5): 4986.55
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1028.71
ACD/KOC (pH 7.4): 4986.55
Polar Surface Area: 0 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 135.4±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) = 4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 255.35 (Adapted Stein & Brown method)
 Melting Pt (deg C): 44.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0134 (Modified Grain method)
 Subcooled liquid VP: 0.0202 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): 2.79
 log Kow used: 4.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.7346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.86E-004 atm-m3/mole
 Group Method: 1.23E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.725E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.45 (KowWin est)
 Log Kaw used: -1.552 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.002
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5058
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1380 (months )
 Biowin4 (Primary Survey Model) : 2.9963 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4468
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2548
 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): 2.69 Pa (0.0202 mm Hg)
 Log Koa (Koawin est ): 6.002
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.11E-006 
 Octanol/air (Koa) model: 2.47E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.02E-005 
 Mackay model : 8.91E-005 
 Octanol/air (Koa) model: 1.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.2640 E-12 cm3/molecule-sec
 Half-Life = 40.508 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.47E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 732.5
 Log Koc: 2.865 

 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 = 2.726 (BCF = 532)
 log Kow used: 4.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.00123 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2.472 hours
 Half-Life from Model Lake : 165.5 hours (6.895 days)

 Removal In Wastewater Treatment:
 Total removal: 64.58 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 47.66 percent
 Total to Air: 16.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.36 972 1000 
 Water 6.23 1.44e+003 1000 
 Soil 84.9 2.88e+003 1000 
 Sediment 5.47 1.3e+004 0 
 Persistence Time: 1.51e+003 hr




 

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