Sudan Blue C18H18N2O2 structure

C18H18N2O2 structure
Molecular Formula C18H18N2O2
Average mass 294.348 Da
Density 1.3±0.1 g/cm3
Boiling Point 538.6±50.0 °C at 760 mmHg
Flash Point 203.7±30.3 °C
Molar Refractivity 87.2±0.3 cm3
Polarizability 34.5±0.5 10-24cm3
Surface Tension 62.0±3.0 dyne/cm
Molar Volume 231.0±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 203.7±30.3 °C
Index of Refraction: 1.679
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 119.83
ACD/KOC (pH 5.5): 804.70
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 319.74
ACD/KOC (pH 7.4): 2147.19
Polar Surface Area: 58 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 231.0±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) = 5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 453.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 190.82 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.4E-009 (Modified Grain method)
 Subcooled liquid VP: 4.05E-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): 0.03463
 log Kow used: 5.24 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.81252 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.37E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.276E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.24 (KowWin est)
 Log Kaw used: -12.861 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.101
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1536
 Biowin2 (Non-Linear Model) : 0.0028
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2338 (months )
 Biowin4 (Primary Survey Model) : 3.1619 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0945
 Biowin6 (MITI Non-Linear Model): 0.0058
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1831
 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): 5.4E-005 Pa (4.05E-007 mm Hg)
 Log Koa (Koawin est ): 18.101
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0556 
 Octanol/air (Koa) model: 3.1E+005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.667 
 Mackay model : 0.816 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 45.3096 E-12 cm3/molecule-sec
 Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.833 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 608.2
 Log Koc: 2.784 

 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 = 2.493 (BCF = 310.9)
 log Kow used: 5.24 (estimated)

 Volatilization from Water:
 Henry LC: 3.37E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.981E+011 hours (1.242E+010 days)
 Half-Life from Model Lake : 3.252E+012 hours (1.355E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 83.98 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 83.26 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 4.54e-008 5.67 1000 
 Water 5.16 1.44e+003 1000 
 Soil 68.6 2.88e+003 1000 
 Sediment 26.3 1.3e+004 0 
 Persistence Time: 3.84e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out