a-Colubrine C22H24N2O3 structure

C22H24N2O3 structure
Molecular Formula C22H24N2O3
Average mass 364.438 Da
Density 1.4±0.1 g/cm3
Boiling Point 599.4±50.0 °C at 760 mmHg
Flash Point 316.3±30.1 °C
Molar Refractivity 99.5±0.4 cm3
Polarizability 39.5±0.5 10-24cm3
Surface Tension 66.5±5.0 dyne/cm
Molar Volume 256.6±5.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 599.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 316.3±30.1 °C
Index of Refraction: 1.703
Molar Refractivity: 99.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -0.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 19.40
Polar Surface Area: 42 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 256.6±5.0 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) = 1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 490.29 (Adapted Stein & Brown method)
 Melting Pt (deg C): 208.06 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.53E-010 (Modified Grain method)
 Subcooled liquid VP: 4.83E-008 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): 114.2
 log Kow used: 1.93 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 121.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.53E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.322E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.93 (KowWin est)
 Log Kaw used: -12.841 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.771
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1796
 Biowin2 (Non-Linear Model) : 0.0099
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8059 (months )
 Biowin4 (Primary Survey Model) : 3.1533 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1459
 Biowin6 (MITI Non-Linear Model): 0.0057
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.1823
 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): 6.44E-006 Pa (4.83E-008 mm Hg)
 Log Koa (Koawin est ): 14.771
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.466 
 Octanol/air (Koa) model: 145 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.944 
 Mackay model : 0.974 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 370.8918 E-12 cm3/molecule-sec
 Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.764 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
 Half-Life = 0.027 Days (at 7E11 mol/cm3)
 Half-Life = 38.378 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 916.7
 Log Koc: 2.962 

 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 = 0.785 (BCF = 6.092)
 log Kow used: 1.93 (estimated)

 Volatilization from Water:
 Henry LC: 3.53E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.166E+011 hours (1.319E+010 days)
 Half-Life from Model Lake : 3.454E+012 hours (1.439E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 2.19 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.09 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 6.89e-007 0.332 1000 
 Water 24.7 1.44e+003 1000 
 Soil 75.2 2.88e+003 1000 
 Sediment 0.09 1.3e+004 0 
 Persistence Time: 1.83e+003 hr




 

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