UNII:713Z3SL0TJ C12H19NO3 structure Flashcard

C12H19NO3 structure
Molecular FormulaC12H19NO3
Average mass225.284 Da
Density1.0±0.1 g/cm3
Boiling Point329.5±37.0 °C at 760 mmHg
Flash Point155.0±20.2 °C
Molar Refractivity64.0±0.3 cm3
Polarizability25.4±0.5 10-24cm3
Surface Tension34.4±3.0 dyne/cm
Molar Volume214.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography

    • Retention Index (Kovats):

      1739 (estimated with error: 89) NIST Spectra mainlib_248108, replib_121419, replib_335072

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

Density: 1.0±0.1 g/cm3
Boiling Point: 329.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 155.0±20.2 °C
Index of Refraction: 1.507
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): -1.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.20
Polar Surface Area: 54 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 214.8±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) = 1.48
 Log Kow (Exper. database match) = 1.74
 Exper. Ref: Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 313.18 (Adapted Stein & Brown method)
 Melting Pt (deg C): 89.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000231 (Modified Grain method)
 Subcooled liquid VP: 0.000966 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): 1.073e+004
 log Kow used: 1.74 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 953.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.23E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.382E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.74 (exp database)
 Log Kaw used: -8.040 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.780
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2445
 Biowin2 (Non-Linear Model) : 0.9997
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4765 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7288 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5726
 Biowin6 (MITI Non-Linear Model): 0.4499
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7506
 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): 0.129 Pa (0.000966 mm Hg)
 Log Koa (Koawin est ): 9.780
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.33E-005 
 Octanol/air (Koa) model: 0.00148 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000841 
 Mackay model : 0.00186 
 Octanol/air (Koa) model: 0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 246.9966 E-12 cm3/molecule-sec
 Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.520 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1833
 Log Koc: 3.263 

 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 = 0.640 (BCF = 4.363)
 log Kow used: 1.74 (expkow database)

 Volatilization from Water:
 Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.941E+006 hours (1.642E+005 days)
 Half-Life from Model Lake : 4.299E+007 hours (1.791E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 2.07 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.97 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 0.00227 1.04 1000 
 Water 28.4 900 1000 
 Soil 71.6 1.8e+003 1000 
 Sediment 0.0845 8.1e+003 0 
 Persistence Time: 1.26e+003 hr

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