1,3-dichloro-5,5-dimethylhydantoin C5H6Cl2N2O2 structure – Flashcards

Flashcard maker : John Smith

Molecular Formula C5H6Cl2N2O2
Average mass 197.019 Da
Density 1.6±0.1 g/cm3
Boiling Point 214.7±23.0 °C at 760 mmHg
Flash Point 83.7±22.6 °C
Molar Refractivity 40.8±0.4 cm3
Polarizability 16.2±0.5 10-24cm3
Surface Tension 55.0±5.0 dyne/cm
Molar Volume 124.0±5.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      132 °C TCI D1783
      130-134 °C Alfa Aesar
      134-136 °C Oxford University Chemical Safety Data (No longer updated) More details
      130-133 °C Merck Millipore 2027, 814752
      135 °C Jean-Claude Bradley Open Melting Point Dataset 14943
      132 °C Jean-Claude Bradley Open Melting Point Dataset 584, 20289
      130-134 °C Alfa Aesar A12718
      132-136 °C Oakwood 078496
      132-134 °C LabNetwork LN00174798
    • Experimental LogP:

      1.355 Vitas-M STK802311
    • Experimental Flash Point:

      174 °C Alfa Aesar
      346 F (174.4444 °C)
      NIOSH MU0700000
      174 °C Alfa Aesar
      174 °F (78.8889 °C)
      Alfa Aesar A12718
      171 °C LabNetwork LN00174798
    • Experimental Gravity:

      1.5 g/mL Alfa Aesar A12718
    • Experimental Solubility:

      0.2% NIOSH MU0700000
      -2.60 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      132 °C TCI
      132 °C TCI D1783
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      white powder Oxford University Chemical Safety Data (No longer updated) More details
      White powder with a chlorine-like odor. NIOSH MU0700000
    • Stability:

      Stable, but a strong oxidizer – contact with combustible materialmay lead to fire. Incompatible with reducing agents, acids, strong bases.Moisture sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 542 mg kg-1, ORL-RBT LD50 1520 mg kg-1, ORL-GPG LD50 13590 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      17-20-26-36/37/39-45-60 Alfa Aesar A12718
      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      5.1 Alfa Aesar A12718
      8/22/1934 Alfa Aesar A12718
      8/22/1934 12:00:00 AM Alfa Aesar A12718
      8-22-34 Alfa Aesar A12718
      Danger Alfa Aesar A12718
      Danger Biosynth W-108540
      DANGER: OXIDIZER, burns skin and eyes Alfa Aesar A12718
      GHS03; GHS05; GHS07; GHS08; GHS09 Biosynth W-108540
      GHS07; GHS09 Novochemy
      H272; H302; H314; H334; H400 Biosynth W-108540
      H272-H314-H302 Alfa Aesar A12718
      H304; H403 Novochemy
      IRRITANT Matrix Scientific 074847
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      P220; P261; P273; P280; P305+P351+P338; P310 Biosynth W-108540
      P221-P210-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12718
      R22 Novochemy
      Safety glasses, rubber gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MU0700000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MU0700000
    • Symptoms:

      Irritation eyes, mucous membrane, respiratory system NIOSH MU0700000
    • Target Organs:

      Eyes, respiratory system NIOSH MU0700000
    • Incompatibility:

      Water, strong acids, easily oxidized materials such as ammonia salts & sulfides NIOSH MU0700000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH MU0700000
    • Exposure Limits:

      NIOSH REL : TWA 0.2 mg/m 3 ST 0.4 mg/m 3 OSHA PEL ?: TWA 0.2 mg/m 3 NIOSH MU0700000
  • Gas Chromatography
    • Retention Index (Kovats):

      1529 (estimated with error: 89) NIST Spectra mainlib_236698

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

Density: 1.6±0.1 g/cm3
Boiling Point: 214.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.1±3.0 kJ/mol
Flash Point: 83.7±22.6 °C
Index of Refraction: 1.572
Molar Refractivity: 40.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.50
ACD/KOC (pH 5.5): 132.85
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.50
ACD/KOC (pH 7.4): 132.85
Polar Surface Area: 41 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 124.0±5.0 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) = -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 335.90 (Adapted Stein & Brown method)
 Melting Pt (deg C): 123.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.4E-005 (Modified Grain method)
 MP (exp database): 132 deg C
 Subcooled liquid VP: 0.000284 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): 1.421e+004
 log Kow used: -0.94 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 500 mg/L (20 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4783.6 mg/L
 Wat Sol (Exper. database match) = 500.00

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.378E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.94 (KowWin est)
 Log Kaw used: -4.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.440
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4698
 Biowin2 (Non-Linear Model) : 0.1806
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5517 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4100 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1944
 Biowin6 (MITI Non-Linear Model): 0.0616
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3427
 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): 0.0379 Pa (0.000284 mm Hg)
 Log Koa (Koawin est ): 3.440
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.92E-005 
 Octanol/air (Koa) model: 6.76E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00285 
 Mackay model : 0.0063 
 Octanol/air (Koa) model: 5.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.0608 E-12 cm3/molecule-sec
 Half-Life = 3.495 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 41.934 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.14
 Log Koc: 1.364 

 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: -0.94 (estimated)

 Volatilization from Water:
 Henry LC: 1.02E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 807.1 hours (33.63 days)
 Half-Life from Model Lake : 8923 hours (371.8 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.91 83.9 1000 
 Water 52.5 900 1000 
 Soil 44.5 1.8e+003 1000 
 Sediment 0.101 8.1e+003 0 
 Persistence Time: 612 hr


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