Uroerythrin C25H27N3O6 structure

C25H27N3O6 structure
Molecular Formula C25H27N3O6
Average mass 465.498 Da
Density 1.4±0.1 g/cm3
Boiling Point 879.7±65.0 °C at 760 mmHg
Flash Point 485.8±34.3 °C
Molar Refractivity 128.8±0.3 cm3
Polarizability 51.1±0.5 10-24cm3
Surface Tension 70.2±3.0 dyne/cm
Molar Volume 335.3±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 879.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.9±3.0 kJ/mol
Flash Point: 485.8±34.3 °C
Index of Refraction: 1.695
Molar Refractivity: 128.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.14
ACD/LogD (pH 5.5): -0.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.51
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 70.2±3.0 dyne/cm
Molar Volume: 335.3±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) = 2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 808.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 349.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.77E-020 (Modified Grain method)
 Subcooled liquid VP: 1.93E-016 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): 9.595
 log Kow used: 2.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 361.47 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.38E-026 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.407E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.45 (KowWin est)
 Log Kaw used: -23.520 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 25.970
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2009
 Biowin2 (Non-Linear Model) : 0.9855
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6415 (weeks-months)
 Biowin4 (Primary Survey Model) : 4.2211 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1086
 Biowin6 (MITI Non-Linear Model): 0.0054
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.8685
 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): 2.57E-014 Pa (1.93E-016 mm Hg)
 Log Koa (Koawin est ): 25.970
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.17E+008 
 Octanol/air (Koa) model: 2.29E+013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 287.1242 E-12 cm3/molecule-sec
 Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 26.822 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 474.024963 E-17 cm3/molecule-sec
 Half-Life = 0.002 Days (at 7E11 mol/cm3)
 Half-Life = 3.481 Min
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.335E+005
 Log Koc: 5.523 

 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: 2.45 (estimated)

 Volatilization from Water:
 Henry LC: 7.38E-026 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.712E+022 hours (7.132E+020 days)
 Half-Life from Model Lake : 1.867E+023 hours (7.78E+021 days)

 Removal In Wastewater Treatment:
 Total removal: 2.96 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.86 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 9.04e-009 0.0545 1000 
 Water 16.5 900 1000 
 Soil 83.3 1.8e+003 1000 
 Sediment 0.124 8.1e+003 0 
 Persistence Time: 1.63e+003 hr




 

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