Crotyl chloride C4H7Cl structure – Flashcards

Flashcard maker : Lisa Currey

Molecular Formula C4H7Cl
Average mass 90.551 Da
Density 0.9±0.1 g/cm3
Boiling Point 84.5±0.0 °C at 760 mmHg
Flash Point -15.0±0.0 °C
Molar Refractivity 25.5±0.3 cm3
Polarizability 10.1±0.5 10-24cm3
Surface Tension 22.5±3.0 dyne/cm
Molar Volume 99.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -65 °C Jean-Claude Bradley Open Melting Point Dataset 15015
    • Experimental Boiling Point:

      84-85 °C SynQuest 1300-5-00
    • Experimental Flash Point:

      -5 °C SynQuest 1300-5-00
    • Experimental Gravity:

      25 g/mL SynQuest 1300-5-00
      0.929 g/mL SynQuest 1300-5-00
    • Experimental Refraction Index:

      1.436 SynQuest 1300-5-00
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      -65 °C J&K Scientific 130821
  • Miscellaneous
    • Safety:

      R11,R34,R36/37/38,R41 SynQuest 1300-5-00
      S9,S16,S23,S24/25,S26,S27,S36/37/39,S38,S45 SynQuest 1300-5-00
  • Gas Chromatography
    • Retention Index (Kovats):

      652 (estimated with error: 72) NIST Spectra mainlib_230317, replib_733, replib_155056

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

Density: 0.9±0.1 g/cm3
Boiling Point: 84.5±0.0 °C at 760 mmHg
Vapour Pressure: 80.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: -15.0±0.0 °C
Index of Refraction: 1.426
Molar Refractivity: 25.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.72
ACD/KOC (pH 5.5): 561.97
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.72
ACD/KOC (pH 7.4): 561.97
Polar Surface Area: 0 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 99.6±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) = 2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 95.83 (Adapted Stein & Brown method)
 Melting Pt (deg C): -85.59 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 70.8 (Mean VP of Antoine & Grain methods)
 BP (exp database): 85 deg C
 VP (exp database): 6.90E+01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1234
 log Kow used: 2.34 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1000 mg/L ( deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2145 mg/L
 Wat Sol (Exper. database match) = 1000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.34E-002 atm-m3/mole
 Group Method: 9.09E-003 atm-m3/mole
 Exper Database: 8.22E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.836E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.34 (KowWin est)
 Log Kaw used: -0.474 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 2.814
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7015
 Biowin2 (Non-Linear Model) : 0.8473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1242 (weeks )
 Biowin4 (Primary Survey Model) : 3.8856 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5060
 Biowin6 (MITI Non-Linear Model): 0.4448
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3031
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 9.2E+003 Pa (69 mm Hg)
 Log Koa (Koawin est ): 2.814
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.26E-010 
 Octanol/air (Koa) model: 1.6E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.18E-008 
 Mackay model : 2.61E-008 
 Octanol/air (Koa) model: 1.28E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 43.3549 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 49.1309 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 2.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 2.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.511875 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.023750 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.239 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.119 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 1.89E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.77
 Log Koc: 1.907 

 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 = 1.105 (BCF = 12.75)
 log Kow used: 2.34 (estimated)

 Volatilization from Water:
 Henry LC: 0.00822 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.039 hours
 Half-Life from Model Lake : 91.12 hours (3.797 days)

 Removal In Wastewater Treatment:
 Total removal: 76.53 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 1.20 percent
 Total to Air: 75.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.17 5.33 1000 
 Water 68.2 360 1000 
 Soil 25.2 720 1000 
 Sediment 0.372 3.24e+003 0 
 Persistence Time: 91.9 hr




 

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