3-Bromopropyne C3H3Br structure

C3H3Br structure
Molecular Formula C3H3Br
Average mass 118.960 Da
Density 1.6±0.1 g/cm3
Boiling Point 90.0±13.0 °C at 760 mmHg
Flash Point 17.1±14.3 °C
Molar Refractivity 21.5±0.3 cm3
Polarizability 8.5±0.5 10-24cm3
Surface Tension 35.2±3.0 dyne/cm
Molar Volume 75.0±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 90.0±13.0 °C at 760 mmHg
Vapour Pressure: 64.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.6±3.0 kJ/mol
Flash Point: 17.1±14.3 °C
Index of Refraction: 1.485
Molar Refractivity: 21.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.26
ACD/KOC (pH 5.5): 143.91
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.26
ACD/KOC (pH 7.4): 143.91
Polar Surface Area: 0 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 75.0±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) = 1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 86.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -53.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 67.4 (Mean VP of Antoine & Grain methods)
 BP (exp database): 89 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 6625
 log Kow used: 1.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.85E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.592E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.39 (KowWin est)
 Log Kaw used: -1.121 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.511
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6447
 Biowin2 (Non-Linear Model) : 0.0421
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9652 (weeks )
 Biowin4 (Primary Survey Model) : 3.7115 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5044
 Biowin6 (MITI Non-Linear Model): 0.2621
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2212
 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): 8.65E+003 Pa (64.9 mm Hg)
 Log Koa (Koawin est ): 2.511
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.47E-010 
 Octanol/air (Koa) model: 7.96E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.25E-008 
 Mackay model : 2.77E-008 
 Octanol/air (Koa) model: 6.37E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.5815 E-12 cm3/molecule-sec
 Half-Life = 1.916 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 22.996 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.002700 E-17 cm3/molecule-sec
 Half-Life = 424.444 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.01E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 43.79
 Log Koc: 1.641 

 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 = 0.368 (BCF = 2.332)
 log Kow used: 1.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.00185 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.458 hours
 Half-Life from Model Lake : 107.4 hours (4.473 days)

 Removal In Wastewater Treatment:
 Total removal: 43.75 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.19 percent
 Total to Air: 42.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 25.8 45.8 1000 
 Water 55.7 360 1000 
 Soil 18.4 720 1000 
 Sediment 0.126 3.24e+003 0 
 Persistence Time: 121 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out