3-Bromo-1-butene C4H7Br structure – Flashcards

Flashcard maker : Jaxon Craft

C4H7Br structure
Molecular Formula C4H7Br
Average mass 135.002 Da
Density 1.3±0.1 g/cm3
Boiling Point 88.7±9.0 °C at 760 mmHg
Flash Point 7.2±6.7 °C
Molar Refractivity 28.0±0.3 cm3
Polarizability 11.1±0.5 10-24cm3
Surface Tension 24.6±3.0 dyne/cm
Molar Volume 103.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      654.6 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 22037736; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 88.7±9.0 °C at 760 mmHg
Vapour Pressure: 68.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.5±3.0 kJ/mol
Flash Point: 7.2±6.7 °C
Index of Refraction: 1.455
Molar Refractivity: 28.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.61
ACD/KOC (pH 5.5): 393.41
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.61
ACD/KOC (pH 7.4): 393.41
Polar Surface Area: 0 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 103.2±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) = 2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 85.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -79.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 77.5 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 724.9
 log Kow used: 2.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1310.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.899E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (KowWin est)
 Log Kaw used: -0.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.658
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6371
 Biowin2 (Non-Linear Model) : 0.0338
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9298 (weeks )
 Biowin4 (Primary Survey Model) : 3.6883 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3756
 Biowin6 (MITI Non-Linear Model): 0.1276
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7292
 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): 9.96E+003 Pa (74.7 mm Hg)
 Log Koa (Koawin est ): 2.658
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.01E-010 
 Octanol/air (Koa) model: 1.12E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.09E-008 
 Mackay model : 2.41E-008 
 Octanol/air (Koa) model: 8.93E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 26.9058 E-12 cm3/molecule-sec
 Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.770 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 1.75E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 67.7
 Log Koc: 1.831 

 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 = 1.178 (BCF = 15.08)
 log Kow used: 2.44 (estimated)

 Volatilization from Water:
 Henry LC: 0.0148 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.232 hours
 Half-Life from Model Lake : 110.9 hours (4.619 days)

 Removal In Wastewater Treatment:
 Total removal: 85.33 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.18 percent
 Total to Air: 84.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.26 6.74 1000 
 Water 72.2 360 1000 
 Soil 19.1 720 1000 
 Sediment 0.458 3.24e+003 0 
 Persistence Time: 86.1 hr




 

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