violacein C20H13N3O3 structure

C20H13N3O3 structure
Molecular Formula C20H13N3O3
Average mass 343.336 Da
Density 1.5±0.1 g/cm3
Boiling Point 821.4±65.0 °C at 760 mmHg
Flash Point 450.6±34.3 °C
Molar Refractivity 95.1±0.3 cm3
Polarizability 37.7±0.5 10-24cm3
Surface Tension 83.3±3.0 dyne/cm
Molar Volume 221.6±3.0 cm3

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

Density: 1.5±0.1 g/cm3
Boiling Point: 821.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.5±3.0 kJ/mol
Flash Point: 450.6±34.3 °C
Index of Refraction: 1.804
Molar Refractivity: 95.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 100.10
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.34
ACD/KOC (pH 7.4): 99.31
Polar Surface Area: 94 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 83.3±3.0 dyne/cm
Molar Volume: 221.6±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) = 2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 679.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 296.27 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.99E-017 (Modified Grain method)
 Subcooled liquid VP: 3.15E-014 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): 214.7
 log Kow used: 2.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3232.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.48E-022 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.291E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (KowWin est)
 Log Kaw used: -20.218 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 22.658
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1202
 Biowin2 (Non-Linear Model) : 0.9882
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3884 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.8029 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.0801
 Biowin6 (MITI Non-Linear Model): 0.0157
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.0559
 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): 4.2E-012 Pa (3.15E-014 mm Hg)
 Log Koa (Koawin est ): 22.658
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.14E+005 
 Octanol/air (Koa) model: 1.12E+010 
 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 = 266.6926 E-12 cm3/molecule-sec
 Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 28.876 Min
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 116.639999 E-17 cm3/molecule-sec
 Half-Life = 0.010 Days (at 7E11 mol/cm3)
 Half-Life = 14.148 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 : 6.412E+004
 Log Koc: 4.807 

 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 = 1.176 (BCF = 14.99)
 log Kow used: 2.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.48E-022 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.33E+018 hours (3.054E+017 days)
 Half-Life from Model Lake : 7.997E+019 hours (3.332E+018 days)

 Removal In Wastewater Treatment:
 Total removal: 2.94 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.84 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 7.76e-008 0.189 1000 
 Water 16.6 900 1000 
 Soil 83.2 1.8e+003 1000 
 Sediment 0.123 8.1e+003 0 
 Persistence Time: 1.63e+003 hr




 

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