DRAQ5 dye C22H28N4O4 structure

C22H28N4O4 structure
Molecular Formula C22H28N4O4
Average mass 412.482 Da
Density 1.3±0.1 g/cm3
Boiling Point 666.5±55.0 °C at 760 mmHg
Flash Point 356.9±31.5 °C
Molar Refractivity 116.9±0.3 cm3
Polarizability 46.3±0.5 10-24cm3
Surface Tension 69.8±3.0 dyne/cm
Molar Volume 308.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.5±3.0 kJ/mol
Flash Point: 356.9±31.5 °C
Index of Refraction: 1.683
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.98
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.70
Polar Surface Area: 105 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 308.4±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) = 4.09
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 592.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 255.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.22E-015 (Modified Grain method)
Subcooled liquid VP: 1.05E-012 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): 0.6498
log Kow used: 4.09 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 135.54 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 : 1.42E-023 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.690E-015 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.09 (KowWin est)
Log Kaw used: -21.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.326
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0816
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5759 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4948 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4040
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.0876
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): 1.4E-010 Pa (1.05E-012 mm Hg)
Log Koa (Koawin est ): 25.326
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.14E+004 
Octanol/air (Koa) model: 5.2E+012 
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 = 222.0348 E-12 cm3/molecule-sec
Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.578 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 8268
Log Koc: 3.917 
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 = 1.610 (BCF = 40.74)
log Kow used: 4.09 (estimated)
Volatilization from Water:
Henry LC: 1.42E-023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.374E+019 hours (3.489E+018 days)
Half-Life from Model Lake : 9.135E+020 hours (3.806E+019 days)
Removal In Wastewater Treatment:
Total removal: 34.34 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 33.98 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 3.47e-011 1.16 1000 
Water 3.96 4.32e+003 1000 
Soil 93.9 8.64e+003 1000 
Sediment 2.15 3.89e+004 0 
Persistence Time: 8.19e+003 hr

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