S32212 C25H28N4O2 structure

C25H28N4O2 structure
Molecular Formula C25H28N4O2
Average mass 416.515 Da
Density 1.3±0.1 g/cm3
Boiling Point 659.4±55.0 °C at 760 mmHg
Flash Point 352.6±31.5 °C
Molar Refractivity 124.1±0.3 cm3
Polarizability 49.2±0.5 10-24cm3
Surface Tension 58.4±3.0 dyne/cm
Molar Volume 329.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 659.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.6±31.5 °C
Index of Refraction: 1.677
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 13.24
ACD/LogD (pH 7.4): 2.97
ACD/BCF (pH 7.4): 83.04
ACD/KOC (pH 7.4): 607.24
Polar Surface Area: 48 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 329.6±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) = 4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 593.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 256.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.36E-013 (Modified Grain method)
 Subcooled liquid VP: 1.12E-010 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): 0.5679
 log Kow used: 4.25 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.02757 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aliphatic Amines
 Neutral Organics
 Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.95E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.243E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.25 (KowWin est)
 Log Kaw used: -14.919 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 19.169
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3253
 Biowin2 (Non-Linear Model) : 0.0107
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6361 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6794 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3837
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.8755
 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): 1.49E-008 Pa (1.12E-010 mm Hg)
 Log Koa (Koawin est ): 19.169
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 201 
 Octanol/air (Koa) model: 3.62E+006 
 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 = 383.1739 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.098 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 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 : 3.833E+005
 Log Koc: 5.584 

 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 = 2.572 (BCF = 373.3)
 log Kow used: 4.25 (estimated)

 Volatilization from Water:
 Henry LC: 2.95E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.051E+013 hours (1.688E+012 days)
 Half-Life from Model Lake : 4.419E+014 hours (1.841E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 42.58 percent
 Total biodegradation: 0.42 percent
 Total sludge adsorption: 42.16 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 6.71e-007 0.67 1000 
 Water 3.82 4.32e+003 1000 
 Soil 93.1 8.64e+003 1000 
 Sediment 3.13 3.89e+004 0 
 Persistence Time: 8.33e+003 hr




 

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