Benzoresorcinol C13H10O3 structure

C13H10O3 structure
Molecular Formula C13H10O3
Average mass 214.217 Da
Density 1.3±0.1 g/cm3
Boiling Point 409.0±14.0 °C at 760 mmHg
Flash Point 215.3±16.6 °C
Molar Refractivity 59.8±0.3 cm3
Polarizability 23.7±0.5 10-24cm3
Surface Tension 59.7±3.0 dyne/cm
Molar Volume 164.4±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.0±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.7±3.0 kJ/mol
Flash Point: 215.3±16.6 °C
Index of Refraction: 1.648
Molar Refractivity: 59.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.24
ACD/KOC (pH 5.5): 1676.81
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 129.50
ACD/KOC (pH 7.4): 964.10
Polar Surface Area: 58 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 164.4±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) = 2.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 374.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 141.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.41E-007 (Modified Grain method)
 MP (exp database): 144 deg C
 Subcooled liquid VP: 2.27E-006 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): 413.4
 log Kow used: 2.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 26456 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.65E-011 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 9.614E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.96 (KowWin est)
 Log Kaw used: -8.965 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.925
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0121
 Biowin2 (Non-Linear Model) : 0.9581
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8381 (weeks )
 Biowin4 (Primary Survey Model) : 3.6007 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3868
 Biowin6 (MITI Non-Linear Model): 0.2917
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0604
 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): 0.000303 Pa (2.27E-006 mm Hg)
 Log Koa (Koawin est ): 11.925
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00991 
 Octanol/air (Koa) model: 0.207 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.264 
 Mackay model : 0.442 
 Octanol/air (Koa) model: 0.943 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.641 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2885
 Log Koc: 3.460 

 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 = 0.742 (BCF = 5.521)
 log Kow used: 2.96 (estimated)

 Volatilization from Water:
 Henry LC: 2.65E-011 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.234E+007 hours (1.347E+006 days)
 Half-Life from Model Lake : 3.528E+008 hours (1.47E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 5.36 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 5.24 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 0.000672 1.28 1000 
 Water 17 360 1000 
 Soil 82.7 720 1000 
 Sediment 0.264 3.24e+003 0 
 Persistence Time: 770 hr




 

Click to predict properties on the Chemicalize site

Tagged In :

Get help with your homework


image
Haven't found the Essay You Want? Get your custom essay sample For Only $13.90/page

Sarah from studyhippoHi there, would you like to get such a paper? How about receiving a customized one?

Check it out