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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