2-(2H-Benzotriazol-2-yl)-6-(2-phenyl-2-propanyl)-4-(2,4,4-trimethyl-2-pentanyl)phenol C29H35N3O structure

C29H35N3O structure
Molecular Formula C29H35N3O
Average mass 441.608 Da
Density 1.1±0.1 g/cm3
Boiling Point 555.5±60.0 °C at 760 mmHg
Flash Point 289.8±32.9 °C
Molar Refractivity 137.2±0.5 cm3
Polarizability 54.4±0.5 10-24cm3
Surface Tension 38.3±7.0 dyne/cm
Molar Volume 412.5±7.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 555.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 289.8±32.9 °C
Index of Refraction: 1.580
Molar Refractivity: 137.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.97
ACD/LogD (pH 5.5): 8.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 808425.44
ACD/LogD (pH 7.4): 8.19
ACD/BCF (pH 7.4): 901194.88
ACD/KOC (pH 7.4): 578105.69
Polar Surface Area: 51 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 38.3±7.0 dyne/cm
Molar Volume: 412.5±7.0 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) = 8.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 562.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 241.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.09E-013 (Modified Grain method)
 Subcooled liquid VP: 6.81E-011 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): 0.0001864
 log Kow used: 8.82 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0013785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.98E-014 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.633E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.82 (KowWin est)
 Log Kaw used: -11.545 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.365
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2294
 Biowin2 (Non-Linear Model) : 0.0033
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6653 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7948 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1919
 Biowin6 (MITI Non-Linear Model): 0.0013
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4484
 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): 9.08E-009 Pa (6.81E-011 mm Hg)
 Log Koa (Koawin est ): 20.365
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 330 
 Octanol/air (Koa) model: 5.69E+007 
 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 = 19.3386 E-12 cm3/molecule-sec
 Half-Life = 0.553 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.637 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 : 6.348E+008
 Log Koc: 8.803 

 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 = 1.861 (BCF = 72.65)
 log Kow used: 8.82 (estimated)

 Volatilization from Water:
 Henry LC: 6.98E-014 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.763E+010 hours (7.345E+008 days)
 Half-Life from Model Lake : 1.923E+011 hours (8.012E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 94.03 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 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 0.00128 13.3 1000 
 Water 0.591 4.32e+003 1000 
 Soil 52.3 8.64e+003 1000 
 Sediment 47.1 3.89e+004 0 
 Persistence Time: 1.48e+004 hr




 

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