3-Bromopropanal C3H5BrO structure

Flashcard maker : Lily Taylor

C3H5BrO structure
Molecular Formula C3H5BrO
Average mass 136.975 Da
Density 1.5±0.0 g/cm3
Boiling Point 148.3±0.0 °C at 760 mmHg
Flash Point 89.8±0.0 °C
Molar Refractivity 23.9±0.0 cm3
Polarizability 9.5±0.0 10-24cm3
Surface Tension 33.2±0.0 dyne/cm
Molar Volume 88.6±0.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

Density: 1.5±0.0 g/cm3
Boiling Point: 148.3±0.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 38.5±0.0 kJ/mol
Flash Point: 89.8±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 23.9±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.48
ACD/KOC (pH 5.5): 66.65
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.48
ACD/KOC (pH 7.4): 66.65
Polar Surface Area: 17 Å2
Polarizability: 9.5±0.0 10-24cm3
Surface Tension: 33.2±0.0 dyne/cm
Molar Volume: 88.6±0.0 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) = 0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 137.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): -40.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.07 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.314e+004
 log Kow used: 0.67 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 70678 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.04E-005 atm-m3/mole
 Group Method: 1.62E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.507E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.67 (KowWin est)
 Log Kaw used: -3.371 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.041
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9208
 Biowin2 (Non-Linear Model) : 0.9781
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9477 (weeks )
 Biowin4 (Primary Survey Model) : 3.8821 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9116
 Biowin6 (MITI Non-Linear Model): 0.8345
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.3697
 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): 868 Pa (6.51 mm Hg)
 Log Koa (Koawin est ): 4.041
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.46E-009 
 Octanol/air (Koa) model: 2.7E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.25E-007 
 Mackay model : 2.76E-007 
 Octanol/air (Koa) model: 2.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.1021 E-12 cm3/molecule-sec
 Half-Life = 0.484 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.807 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.01E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.096
 Log Koc: 0.707 

 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: 0.67 (estimated)

 Volatilization from Water:
 Henry LC: 1.62E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 424.2 hours (17.67 days)
 Half-Life from Model Lake : 4726 hours (196.9 days)

 Removal In Wastewater Treatment:
 Total removal: 1.96 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 percent
 Total to Air: 0.09 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.45 11.6 1000 
 Water 45.6 360 1000 
 Soil 52.8 720 1000 
 Sediment 0.0872 3.24e+003 0 
 Persistence Time: 350 hr




 

Click to predict properties on the Chemicalize site

Get instant access to
all materials

Become a Member