Bromopride C14H22BrN3O2 structure

C14H22BrN3O2 structure
Molecular Formula C14H22BrN3O2
Average mass 344.247 Da
Density 1.3±0.1 g/cm3
Boiling Point 435.8±45.0 °C at 760 mmHg
Flash Point 217.3±28.7 °C
Molar Refractivity 85.4±0.3 cm3
Polarizability 33.8±0.5 10-24cm3
Surface Tension 44.8±3.0 dyne/cm
Molar Volume 262.0±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 435.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 217.3±28.7 °C
Index of Refraction: 1.565
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.67
Polar Surface Area: 68 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 262.0±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) = 1.94
 Log Kow (Exper. database match) = 2.83
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 472.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 199.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method)
 Subcooled liquid VP: 1.38E-007 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): 25.7
 log Kow used: 2.83 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 11344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.70E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.490E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.83 (exp database)
 Log Kaw used: -14.716 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.546
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3764
 Biowin2 (Non-Linear Model) : 0.0602
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8003 (months )
 Biowin4 (Primary Survey Model) : 3.0837 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1494
 Biowin6 (MITI Non-Linear Model): 0.0229
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.2321
 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): 1.84E-005 Pa (1.38E-007 mm Hg)
 Log Koa (Koawin est ): 17.546
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.163 
 Octanol/air (Koa) model: 8.63E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.855 
 Mackay model : 0.929 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 305.4308 E-12 cm3/molecule-sec
 Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.214 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 373.7
 Log Koc: 2.573 

 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 = 1.479 (BCF = 30.14)
 log Kow used: 2.83 (expkow database)

 Volatilization from Water:
 Henry LC: 4.7E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.311E+013 hours (9.63E+011 days)
 Half-Life from Model Lake : 2.521E+014 hours (1.051E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 4.48 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.37 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.35e-009 0.84 1000 
 Water 11.7 1.44e+003 1000 
 Soil 88.1 2.88e+003 1000 
 Sediment 0.198 1.3e+004 0 
 Persistence Time: 2.6e+003 hr




 

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