3-phenylpropanamine C9H13N structure – Flashcards

Flashcard maker : Thomas Owen

C9H13N structure
Molecular Formula C9H13N
Average mass 135.206 Da
Density 0.9±0.1 g/cm3
Boiling Point 217.3±19.0 °C at 760 mmHg
Flash Point 90.6±0.0 °C
Molar Refractivity 44.0±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 37.6±3.0 dyne/cm
Molar Volume 142.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -60 °C Alfa Aesar
      -60 °C Alfa Aesar A13402
    • Experimental Boiling Point:

      200-202 °C Alfa Aesar
      220-221 °C Alfa Aesar
      200-202 °C Alfa Aesar A13402
      119-122 °C SynQuest 3H30-1-H6, 68195
      220-221 °C SLI Technologies X121271
      220-221 °C Alfa Aesar L03023
      220-221 °C SynQuest 3H30-1-H6
      221 °C (Literature) LabNetwork LN00135731
    • Experimental LogP:

      1.829 Vitas-M STK825996
    • Experimental Flash Point:

      90 °C Alfa Aesar
      90 °C Alfa Aesar
      90 °C SLI Technologies X121271
      90 °F (32.2222 °C)
      Alfa Aesar L03023
      90 °C SynQuest 68195, 3H30-1-H6
      90 °C LabNetwork LN00135731
    • Experimental Gravity:

      0.964 g/mL Alfa Aesar A13402
      0.949 g/mL SynQuest
      0.949 g/l SynQuest 68195
      0.951 g/mL SLI Technologies X121271
      0.949 g/mL Alfa Aesar L03023
      0.951 g/mL SynQuest 3H30-1-H6
      0.951 g/mL Fluorochem
      0.951 g/l Fluorochem 008890
    • Experimental Refraction Index:

      1.524 Alfa Aesar L03023
      1.524 SLI Technologies X121271
      1.525 SynQuest 68195, 3H30-1-H6
  • Miscellaneous
    • Safety:

      22-34 Alfa Aesar A13402
      26-36/37/39-45 Alfa Aesar L03023, A13402
      34 Alfa Aesar L03023
      8 Alfa Aesar L03023
      CORROSIVE / HARMFUL Alfa Aesar L03023
      Corrosive/Harmful/Air Sensitive/Store under Argon SynQuest 3H30-1-H6
      Danger Alfa Aesar L03023
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L03023
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A13402
      H314 Alfa Aesar L03023
      IRRITANT Matrix Scientific 031155
      Irritant SynQuest 3H30-1-H6, 68195
      P280-P305+P351+P338-P309-P310 Alfa Aesar L03023
  • Gas Chromatography
    • Retention Index (Kovats):

      1235 (estimated with error: 83) NIST Spectra mainlib_134024, replib_232100, replib_379941
    • Retention Index (Normal Alkane):

      1205 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 2038575; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 217.3±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 90.6±0.0 °C
Index of Refraction: 1.530
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.83
ACD/LogD (pH 5.5): -1.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 142.4±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) = 2.05
 Log Kow (Exper. database match) = 1.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 223.10 (Adapted Stein & Brown method)
 Melting Pt (deg C): 22.16 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
 BP (exp database): 221 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.443e+004
 log Kow used: 1.83 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3277.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.08E-006 atm-m3/mole
 Group Method: 2.56E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.83 (exp database)
 Log Kaw used: -4.355 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.185
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0198
 Biowin2 (Non-Linear Model) : 0.9898
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8720 (weeks )
 Biowin4 (Primary Survey Model) : 3.6323 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4274
 Biowin6 (MITI Non-Linear Model): 0.4189
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6846
 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): 15.5 Pa (0.116 mm Hg)
 Log Koa (Koawin est ): 6.185
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.94E-007 
 Octanol/air (Koa) model: 3.76E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.01E-006 
 Mackay model : 1.55E-005 
 Octanol/air (Koa) model: 3.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 39.0910 E-12 cm3/molecule-sec
 Half-Life = 0.274 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.283 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.13E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1323
 Log Koc: 3.122 

 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 = 0.709 (BCF = 5.118)
 log Kow used: 1.83 (expkow database)

 Volatilization from Water:
 Henry LC: 2.56E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2661 hours (110.9 days)
 Half-Life from Model Lake : 2.912E+004 hours (1213 days)

 Removal In Wastewater Treatment:
 Total removal: 2.13 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.02 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.642 6.57 1000 
 Water 32.9 360 1000 
 Soil 66.4 720 1000 
 Sediment 0.0982 3.24e+003 0 
 Persistence Time: 427 hr




 

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