Indophenol C12H9NO2 structure

C12H9NO2 structure
Molecular Formula C12H9NO2
Average mass 199.205 Da
Density 1.2±0.1 g/cm3
Boiling Point 360.0±42.0 °C at 760 mmHg
Flash Point 171.5±27.9 °C
Molar Refractivity 57.5±0.5 cm3
Polarizability 22.8±0.5 10-24cm3
Surface Tension 46.7±7.0 dyne/cm
Molar Volume 168.0±7.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 171.5±27.9 °C
Index of Refraction: 1.600
Molar Refractivity: 57.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.05
ACD/KOC (pH 5.5): 168.40
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.03
ACD/KOC (pH 7.4): 168.04
Polar Surface Area: 50 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 46.7±7.0 dyne/cm
Molar Volume: 168.0±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) = 1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 350.03 (Adapted Stein & Brown method)
 Melting Pt (deg C): 114.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.45E-006 (Modified Grain method)
 MP (exp database): 160 deg C
 Subcooled liquid VP: 3.51E-005 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): 4572
 log Kow used: 1.83 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4551.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Schiff Bases
 Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.94E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.313E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.83 (KowWin est)
 Log Kaw used: -9.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.931
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7753
 Biowin2 (Non-Linear Model) : 0.6537
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7928 (weeks )
 Biowin4 (Primary Survey Model) : 3.5778 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3591
 Biowin6 (MITI Non-Linear Model): 0.2127
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1509
 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): 0.00468 Pa (3.51E-005 mm Hg)
 Log Koa (Koawin est ): 10.931
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000641 
 Octanol/air (Koa) model: 0.0209 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0226 
 Mackay model : 0.0488 
 Octanol/air (Koa) model: 0.626 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 59.2595 E-12 cm3/molecule-sec
 Half-Life = 0.180 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.166 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
 Half-Life = 3.274 Days (at 7E11 mol/cm3)
 Half-Life = 78.583 Hrs
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0357 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1675
 Log Koc: 3.224 

 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 = 0.711 (BCF = 5.141)
 log Kow used: 1.83 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.26E+007 hours (1.775E+006 days)
 Half-Life from Model Lake : 4.647E+008 hours (1.936E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 2.12 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.02 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 0.000414 4.11 1000 
 Water 24.8 360 1000 
 Soil 75.1 720 1000 
 Sediment 0.0741 3.24e+003 0 
 Persistence Time: 690 hr




 

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