Reticuline C19H23NO4 structure

C19H23NO4 structure
Molecular Formula C19H23NO4
Average mass 329.390 Da
Density 1.2±0.1 g/cm3
Boiling Point 504.9±50.0 °C at 760 mmHg
Flash Point 259.2±30.1 °C
Molar Refractivity 93.0±0.3 cm3
Polarizability 36.9±0.5 10-24cm3
Surface Tension 49.8±3.0 dyne/cm
Molar Volume 270.5±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 259.2±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.62
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 11.30
ACD/KOC (pH 7.4): 131.38
Polar Surface Area: 62 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 270.5±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) = 2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 462.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 194.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method)
 Subcooled liquid VP: 7.32E-009 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): 359
 log Kow used: 2.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 398.93 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.83E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.449E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.77 (KowWin est)
 Log Kaw used: -15.623 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.393
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9902
 Biowin2 (Non-Linear Model) : 0.9728
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0633 (months )
 Biowin4 (Primary Survey Model) : 3.1811 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1072
 Biowin6 (MITI Non-Linear Model): 0.0358
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7677
 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): 9.76E-007 Pa (7.32E-009 mm Hg)
 Log Koa (Koawin est ): 18.393
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.07 
 Octanol/air (Koa) model: 6.07E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.991 
 Mackay model : 0.996 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 259.3373 E-12 cm3/molecule-sec
 Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 29.695 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.243E+005
 Log Koc: 5.094 

 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 = 1.436 (BCF = 27.26)
 log Kow used: 2.77 (estimated)

 Volatilization from Water:
 Henry LC: 5.83E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.823E+014 hours (7.594E+012 days)
 Half-Life from Model Lake : 1.988E+015 hours (8.285E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 4.15 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.04 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 4.89e-009 0.99 1000 
 Water 12.1 1.44e+003 1000 
 Soil 87.7 2.88e+003 1000 
 Sediment 0.179 1.3e+004 0 
 Persistence Time: 2.56e+003 hr




 

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