SOLVENT GREEN 1 C23H26N2O structure

C23H26N2O structure
Molecular Formula C23H26N2O
Average mass 346.465 Da
Density 1.1±0.1 g/cm3
Boiling Point 526.2±50.0 °C at 760 mmHg
Flash Point 268.2±28.8 °C
Molar Refractivity 109.7±0.3 cm3
Polarizability 43.5±0.5 10-24cm3
Surface Tension 47.8±3.0 dyne/cm
Molar Volume 306.3±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 526.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 268.2±28.8 °C
Index of Refraction: 1.635
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.80
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 765.85
ACD/KOC (pH 5.5): 3146.21
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1811.47
ACD/KOC (pH 7.4): 7441.76
Polar Surface Area: 27 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 306.3±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) = 4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 458.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 184.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.85E-010 (Modified Grain method)
 MP (exp database): 112-114 deg C
 Subcooled liquid VP: 3.49E-009 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): 0.5881
 log Kow used: 4.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9532 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.58E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.760E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.74 (KowWin est)
 Log Kaw used: -10.835 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.575
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1162
 Biowin2 (Non-Linear Model) : 0.0019
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7338 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6233 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3122
 Biowin6 (MITI Non-Linear Model): 0.0008
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.9886
 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): 4.65E-007 Pa (3.49E-009 mm Hg)
 Log Koa (Koawin est ): 15.575
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.45 
 Octanol/air (Koa) model: 923 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.996 
 Mackay model : 0.998 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 205.1992 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.625 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2.733E+004
 Log Koc: 4.437 

 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 = 2.946 (BCF = 883.3)
 log Kow used: 4.74 (estimated)

 Volatilization from Water:
 Henry LC: 3.58E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.044E+009 hours (1.268E+008 days)
 Half-Life from Model Lake : 3.321E+010 hours (1.384E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 67.79 percent
 Total biodegradation: 0.61 percent
 Total sludge adsorption: 67.18 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 2.72e-005 1.25 1000 
 Water 3.3 4.32e+003 1000 
 Soil 87.8 8.64e+003 1000 
 Sediment 8.87 3.89e+004 0 
 Persistence Time: 8.91e+003 hr




 

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