(±)-Metanephrine C10H15NO3 structure

C10H15NO3 structure
Molecular Formula C10H15NO3
Average mass 197.231 Da
Density 1.2±0.1 g/cm3
Boiling Point 378.8±42.0 °C at 760 mmHg
Flash Point 182.9±27.9 °C
Molar Refractivity 54.1±0.3 cm3
Polarizability 21.5±0.5 10-24cm3
Surface Tension 46.2±3.0 dyne/cm
Molar Volume 168.3±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 378.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.1±3.0 kJ/mol
Flash Point: 182.9±27.9 °C
Index of Refraction: 1.557
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.32
ACD/LogD (pH 5.5): -3.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 168.3±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) = -0.39
 Log Kow (Exper. database match) = -0.64
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): 111.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.22E-007 (Modified Grain method)
 MP (exp database): 175 dec deg C
 Subcooled liquid VP: 1.52E-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): 1e+006
 log Kow used: -0.64 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.01E-016 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.095E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.64 (exp database)
 Log Kaw used: -13.785 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 13.145
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2139
 Biowin2 (Non-Linear Model) : 0.9963
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9460 (weeks )
 Biowin4 (Primary Survey Model) : 3.8527 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6444
 Biowin6 (MITI Non-Linear Model): 0.6115
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0185
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00203 Pa (1.52E-005 mm Hg)
 Log Koa (Koawin est ): 13.145
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00148 
 Octanol/air (Koa) model: 3.43 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0508 
 Mackay model : 0.106 
 Octanol/air (Koa) model: 0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 119.5322 E-12 cm3/molecule-sec
 Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.074 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 58.51
 Log Koc: 1.767 

 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 = 0.500 (BCF = 3.162)
 log Kow used: -0.64 (expkow database)

 Volatilization from Water:
 Henry LC: 4.01E-016 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.051E+012 hours (8.544E+010 days)
 Half-Life from Model Lake : 2.237E+013 hours (9.321E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 1.23e-008 2.15 1000 
 Water 38.9 360 1000 
 Soil 61 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 580 hr




 

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