MCPBA C7H5ClO3 structure – Flashcards

Flashcard maker : Brandon Ruffin

Molecular Formula C7H5ClO3
Average mass 172.566 Da
Density 1.4±0.1 g/cm3
Boiling Point 305.5±44.0 °C at 760 mmHg
Flash Point 138.6±28.4 °C
Molar Refractivity 39.8±0.3 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 53.3±3.0 dyne/cm
Molar Volume 120.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      59-71 °C SynQuest
      93-95 °C Alfa Aesar A10598
      64-66 °C Alfa Aesar
      64-66 °C Alfa Aesar L00286
      59-71 °C SynQuest 61043, 2627-5-03
      70 °C Biosynth W-100229
      69-71 °C LabNetwork LN00195328
    • Experimental Boiling Point:

      305 °C Biosynth W-100229
    • Experimental Flash Point:

      139 °C Biosynth W-100229
    • Experimental Gravity:

      139 g/mL Biosynth W-100229
  • Miscellaneous
    • Safety:

      17-23-24-26-37-60 Alfa Aesar L00286
      17-26-37 Alfa Aesar L00286
      5.2 Alfa Aesar L00286
      5-8-36/37/38 Alfa Aesar L00286
      5-8-36/37/38-43 Alfa Aesar L00286
      Danger Alfa Aesar L00286
      Danger Biosynth W-100229
      DANGER: OXIDIZER, irritates skin and eyes Alfa Aesar L00286, A10598
      GHS02; GHS07 Biosynth W-100229
      H242; H315; H317; H319; H335 Biosynth W-100229
      H272-H315-H319-H317-H335 Alfa Aesar L00286
      Organic Peroxide/Skin sensitiser/Irritant/Store Cold SynQuest 2627-5-03, 61043
      P220; P261; P280; P305+P351+P338; P410; P412 Biosynth W-100229
      P221-P210-P220-P305+P351+P338-P405-P501a Alfa Aesar L00286
      R5,R36/37/38,R43,R44 SynQuest 2627-5-03, 61043
      S3,S15,S23,S24/25,S26,S36/37/39,S45,S47 SynQuest 2627-5-03, 61043
  • Gas Chromatography
    • Retention Index (Kovats):

      1280 (estimated with error: 89) NIST Spectra mainlib_162552, replib_126138

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

Density: 1.4±0.1 g/cm3
Boiling Point: 305.5±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 138.6±28.4 °C
Index of Refraction: 1.576
Molar Refractivity: 39.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.75
ACD/KOC (pH 5.5): 410.88
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 149.02
Polar Surface Area: 47 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 120.3±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) = 1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 264.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 58.14 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0028 (Modified Grain method)
 MP (exp database): 93 dec deg C
 Subcooled liquid VP: 0.0127 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): 7961
 log Kow used: 1.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1886.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.03E-007 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.986E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.03 (KowWin est)
 Log Kaw used: -5.081 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.111
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4830
 Biowin2 (Non-Linear Model) : 0.1889
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6112 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4334 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2378
 Biowin6 (MITI Non-Linear Model): 0.1002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0521
 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): 1.69 Pa (0.0127 mm Hg)
 Log Koa (Koawin est ): 6.111
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.77E-006 
 Octanol/air (Koa) model: 3.17E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.4E-005 
 Mackay model : 0.000142 
 Octanol/air (Koa) model: 2.54E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.5781 E-12 cm3/molecule-sec
 Half-Life = 2.336 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.036 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000103 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 161.4
 Log Koc: 2.208 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.340E+002 L/mol-sec
 Kb Half-Life at pH 8: 26.616 minutes
 Kb Half-Life at pH 7: 4.436 hours 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.090 (BCF = 1.229)
 log Kow used: 1.03 (estimated)

 Volatilization from Water:
 Henry LC: 2.03E-007 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3790 hours (157.9 days)
 Half-Life from Model Lake : 4.146E+004 hours (1727 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.37 56.1 1000 
 Water 44.6 900 1000 
 Soil 53.9 1.8e+003 1000 
 Sediment 0.0947 8.1e+003 0 
 Persistence Time: 767 hr




 

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