N-Acetylserotonin C12H14N2O2 structure – Flashcards

Flashcard maker : Linda Lynch

Molecular Formula C12H14N2O2
Average mass 218.252 Da
Density 1.3±0.1 g/cm3
Boiling Point 556.8±40.0 °C at 760 mmHg
Flash Point 290.6±27.3 °C
Molar Refractivity 62.8±0.3 cm3
Polarizability 24.9±0.5 10-24cm3
Surface Tension 58.0±3.0 dyne/cm
Molar Volume 172.1±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      120 °C TCI A1277
      120-122 °C Indofine
      121 °C Biosynth A-1300
      107-110 °C LabNetwork LN00241920
      120-122 °C Indofine
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      120 °C TCI
      120 °C TCI A1277
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/36/37/39 Novochemy
      GHS07; GHS09 Novochemy
      H332; H403 Novochemy
      P261; P262 Biosynth A-1300
      P309+P311; P211; P242 Novochemy
      Warning Novochemy
      Xn Novochemy
    • Target Organs:

      Serotonin uptake inhibitor TargetMol T1354
    • Chemical Class:

      Melatonin EU-OpenScreen
      [A 1824]
    • Bio Activity:

      Neuroscience TargetMol T1354
      Sodium-dependent serotonin transporter TargetMol T1354
  • Gas Chromatography
    • Retention Index (Kovats):

      2183 (estimated with error: 89) NIST Spectra mainlib_340865, replib_10210, replib_64143, replib_239358

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

Density: 1.3±0.1 g/cm3
Boiling Point: 556.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 290.6±27.3 °C
Index of Refraction: 1.651
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.25
ACD/KOC (pH 5.5): 98.01
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 97.91
Polar Surface Area: 65 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 172.1±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) = 1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 446.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 187.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method)
 Subcooled liquid VP: 9.96E-008 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): 1.585e+004
 log Kow used: 1.08 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 58477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.50E-017 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.588E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.08 (KowWin est)
 Log Kaw used: -14.735 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.815
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0243
 Biowin2 (Non-Linear Model) : 0.9835
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6442 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.7094 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2807
 Biowin6 (MITI Non-Linear Model): 0.1685
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.2082
 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): 1.33E-005 Pa (9.96E-008 mm Hg)
 Log Koa (Koawin est ): 15.815
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.226 
 Octanol/air (Koa) model: 1.6E+003 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.891 
 Mackay model : 0.948 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 211.6010 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.607 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5801
 Log Koc: 3.764 

 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 = 0.135 (BCF = 1.364)
 log Kow used: 1.08 (estimated)

 Volatilization from Water:
 Henry LC: 4.5E-017 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.922E+013 hours (8.009E+011 days)
 Half-Life from Model Lake : 2.097E+014 hours (8.737E+012 days)

 Removal In Wastewater Treatment:
 Total removal: 1.89 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 6.98e-009 1.21 1000 
 Water 39.7 900 1000 
 Soil 60.2 1.8e+003 1000 
 Sediment 0.0853 8.1e+003 0 
 Persistence Time: 1.07e+003 hr


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