ChemSpider 2D Image | N-Acetylserotonin | C12H14N2O2

N-Acetylserotonin

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID879

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1210-83-9 [RN]
214-916-5 [EINECS]
5-Hydroxymelatonin
5-Hydroxy-N-acetyltryptamine
Acetamide, N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(5-Hydroxy-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
N-ACETYL SEROTONIN
N-acetyl-5-HT
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

855480_ALDRICH [DBID]
A1824_SIGMA [DBID]
C00978 [DBID]
CHEBI:17697 [DBID]
DivK1c_000668 [DBID]
EU-0100044 [DBID]
KBio1_000668 [DBID]
KBio2_000849 [DBID]
KBio2_003417 [DBID]
KBio2_005985 [DBID]
More...

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:
       Phenols

 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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