Synephrine C9H13NO2 structure – Flashcards

Flashcard maker : Ann Ricker

Molecular Formula C9H13NO2
Average mass 167.205 Da
Density 1.2±0.1 g/cm3
Boiling Point 341.1±27.0 °C at 760 mmHg
Flash Point 163.4±14.3 °C
Molar Refractivity 47.4±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 49.2±3.0 dyne/cm
Molar Volume 144.3±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      184 °C LKT Labs
      [S9753]
      184.5 °C Jean-Claude Bradley Open Melting Point Dataset 20863
      187 °C (Decomposes) Oakwood
      [339744]
      187 °C Biosynth Q-100668, W-100214
      184-1850 °C LabNetwork LN00193609
      184.5 °C FooDB FDB001397
    • Experimental Boiling Point:

      341.1 °C Biosynth Q-100668
      341 °C Biosynth W-100214
    • Experimental Flash Point:

      163.4 °C Biosynth Q-100668
      163 °C Biosynth W-100214
    • Experimental Gravity:

      163.4 g/mL Biosynth Q-100668
      163 g/mL Biosynth W-100214
    • Experimental Solubility:

      Soluble in water. LKT Labs
      [S9753]
  • Miscellaneous
    • Safety:

      GHS07 Biosynth Q-100668, W-100214
      H315 H319 H335 LKT Labs
      [S9753]
      H315; H319; H335 Biosynth Q-100668, W-100214
      None LKT Labs
      [S9753]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-100668, W-100214
      R36/37/38 LKT Labs
      [S9753]
      Warning Biosynth Q-100668, W-100214
      Xi LKT Labs
      [S9753]
    • Target Organs:

      Adrenergic Receptor antagonist TargetMol T1287
    • Chemical Class:

      Adrenoceptor EU-OpenScreen
      [S 0752]
    • Bio Activity:

      Adrenergic Receptor TargetMol T1287
      GPCR/G Protein TargetMol T1287
  • Gas Chromatography
    • Retention Index (Kovats):

      1574 (estimated with error: 89) NIST Spectra mainlib_6377, replib_120874

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

Density: 1.2±0.1 g/cm3
Boiling Point: 341.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 163.4±14.3 °C
Index of Refraction: 1.572
Molar Refractivity: 47.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): -3.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 144.3±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) = -0.21
 Log Kow (Exper. database match) = -0.45
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 306.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): 87.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.92E-006 (Modified Grain method)
 MP (exp database): 184.5 deg C
 Subcooled liquid VP: 8.87E-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: -0.45 (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 : 6.78E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.224E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.45 (exp database)
 Log Kaw used: -12.557 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.107
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0963
 Biowin2 (Non-Linear Model) : 0.9775
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0704 (weeks )
 Biowin4 (Primary Survey Model) : 3.8189 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5463
 Biowin6 (MITI Non-Linear Model): 0.5246
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8246
 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): 0.0118 Pa (8.87E-005 mm Hg)
 Log Koa (Koawin est ): 12.107
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000254 
 Octanol/air (Koa) model: 0.314 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00908 
 Mackay model : 0.0199 
 Octanol/air (Koa) model: 0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 123.6857 E-12 cm3/molecule-sec
 Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.038 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.0145 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 80.53
 Log Koc: 1.906 

 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: -0.45 (expkow database)

 Volatilization from Water:
 Henry LC: 6.78E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.117E+011 hours (4.653E+009 days)
 Half-Life from Model Lake : 1.218E+012 hours (5.076E+010 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 1.77e-007 2.08 1000 
 Water 38.8 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0712 3.24e+003 0 
 Persistence Time: 580 hr




 

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