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ChemSpider 2D Image | Serotonin | C10H12N2O

Serotonin

  • Molecular FormulaC10H12N2O
  • Average mass176.215 Da
  • Monoisotopic mass176.094955 Da
  • ChemSpider ID5013

More details:



Featured data source



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

Serotonin [Wiki]
1H-Indol-5-ol, 3-(2-aminoethyl)- [ACD/Index Name]
200-058-9 [EINECS]
3-(2-Aminoethyl)-1H-indol-5-ol [ACD/IUPAC Name]
3-(2-Aminoethyl)-1H-indol-5-ol [German] [ACD/IUPAC Name]
3-(2-Aminoéthyl)-1H-indol-5-ol [French] [ACD/IUPAC Name]
3-(2-Aminoethyl)-5-hydroxyindole
3-(b-Aminoethyl)-5-hydroxyindole
50-67-9 [RN]
More...

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

333DO1RDJY [DBID]
CHEBI:28790 [DBID]
AIDS166243 [DBID]
AIDS-166243 [DBID]
BB_NC-1185 [DBID]
BCBcMAP01_000198 [DBID]
Bio1_000450 [DBID]
Bio1_000939 [DBID]
Bio1_001428 [DBID]
Bio2_000396 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 416.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 205.4±24.6 °C
Index of Refraction: 1.711
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.21
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 136.8±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) =  0.79
    Log Kow (Exper. database match) =  0.21
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.38E-007  (Modified Grain method)
    MP  (exp database):  167.5 deg C
    Subcooled liquid VP: 2.18E-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: 0.21 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+004 mg/L (27 deg C)
        Exper. Ref:  HORN,AS (1981)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1691e+005 mg/L
    Wat Sol (Exper. database match) =  20000.00
       Exper. Ref:  HORN,AS (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-014  atm-m3/mole
   Group Method:   8.29E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.711E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.21  (exp database)
  Log Kaw used:  -12.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8157  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3120
   Biowin6 (MITI Non-Linear Model):   0.1719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6166
 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):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 12.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.9728 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7142
      Log Koc:  3.854 

 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: 0.21 (expkow database)

 Volatilization from Water:
    Henry LC:  8.29E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.375E+010  hours   (3.906E+009 days)
    Half-Life from Model Lake : 1.023E+012  hours   (4.262E+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       2.15e-007       1.1          1000       
   Water     38.2            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 585 hr




                    

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