Octodrine C8H19N structure

Flashcard maker : Brooke Sharp

C8H19N structure
Molecular FormulaC8H19N
Average mass129.243 Da
Density0.8±0.1 g/cm3
Boiling Point155.0±0.0 °C at 760 mmHg
Flash Point48.9±0.0 °C
Molar Refractivity42.6±0.3 cm3
Polarizability16.9±0.5 10-24cm3
Surface Tension26.5±3.0 dyne/cm
Molar Volume165.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      154-156 °C Alfa Aesar
      154-156 °C Alfa Aesar A12017
      155 °C Biosynth Q-200086
      154-156 °C (Literature) LabNetwork LN00226755
    • Experimental Flash Point:

      48 °C Alfa Aesar
      48 °C Alfa Aesar
      48 °C Biosynth Q-200086
      48 °F (8.8889 °C)
      Alfa Aesar A12017
      48 °C LabNetwork LN00226755
    • Experimental Gravity:

      0.767 g/mL Biosynth Q-200086
      0.767 g/mL Alfa Aesar A12017
      48 g/mL Biosynth Q-200086
    • Experimental Refraction Index:

      1.4215 Alfa Aesar A12017
    • Experimental Solubility:

      No data available MedChem Express http://www.medchemexpress.com/Octinoxate.html, HY-B1233
  • Miscellaneous
    • Safety:

      10/22/1934 Alfa Aesar A12017
      10/22/1934 12:00:00 AM Alfa Aesar A12017
      10-22-34 Alfa Aesar A12017
      26-36/37/39-45 Alfa Aesar A12017
      3 Alfa Aesar A12017
      Danger Alfa Aesar A12017
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar A12017
      DANGER: FLAMMABLE; Causes CNS effects; irritates skin, lungs Alfa Aesar A12017
      GHS02; GHS07 Biosynth Q-200086
      H226; H302; H315; H319; H335 Biosynth Q-200086
      H314-H226-H302 Alfa Aesar A12017
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A12017
      P261; P305+P351+P338 Biosynth Q-200086
      Warning Biosynth Q-200086
    • Target Organs:

      Others TargetMol T0043
    • Compound Source:

      synthetic; SK&F-51 Microsource
      [01505447]
    • Bio Activity:

      2-Amino-6-methylheptane is a local anesthetic and vasoconstrictor, but mainly as a pharmaceutical intermediate of Octamylamine. MedChem Express http://www.medchemexpress.com/Octinoxate.html, HY-B1233
      Others MedChem Express HY-B1233
      Others TargetMol T0043
  • Gas Chromatography
    • Retention Index (Kovats):

      931 (estimated with error: 83) NIST Spectra mainlib_51573, replib_133782, replib_236700
      923 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 90 C; CAS no: 543828; Active phase: Apiezon L; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column type: Packed; Start T: 70 C; CAS no: 543828; Active phase: PEG-20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Donike, M.; Stratmann, D., Gas-chromatographische identifizierung von stimulantien der phenylathylaminreihe mit hilfe der retnetions-indices, Z. Anal. Chem., 279(2), 1976, 129-131.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 155.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 48.9±0.0 °C
Index of Refraction: 1.429
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): -0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 165.0±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) = 2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 152.57 (Adapted Stein & Brown method)
 Melting Pt (deg C): -32.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.18 (Mean VP of Antoine & Grain methods)
 MP (exp database): < 25 deg C
 BP (exp database): 155 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5123
 log Kow used: 2.65 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4946.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.51E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.056E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.65 (KowWin est)
 Log Kaw used: -2.647 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.297
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8398
 Biowin2 (Non-Linear Model) : 0.9075
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9380 (weeks )
 Biowin4 (Primary Survey Model) : 3.7045 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4091
 Biowin6 (MITI Non-Linear Model): 0.4151
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5209
 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): 387 Pa (2.9 mm Hg)
 Log Koa (Koawin est ): 5.297
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.76E-009 
 Octanol/air (Koa) model: 4.86E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.8E-007 
 Mackay model : 6.21E-007 
 Octanol/air (Koa) model: 3.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 50.3188 E-12 cm3/molecule-sec
 Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.551 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.5E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 493.3
 Log Koc: 2.693 

 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 = 1.342 (BCF = 21.99)
 log Kow used: 2.65 (estimated)

 Volatilization from Water:
 Henry LC: 5.51E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 13.24 hours
 Half-Life from Model Lake : 239.8 hours (9.99 days)

 Removal In Wastewater Treatment:
 Total removal: 6.34 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 3.43 percent
 Total to Air: 2.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.653 5.1 1000 
 Water 24.8 360 1000 
 Soil 74.3 720 1000 
 Sediment 0.222 3.24e+003 0 
 Persistence Time: 418 hr




 

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