ChemSpider 2D Image | 5,7-Dihydroxytryptamine | C10H12N2O2

5,7-Dihydroxytryptamine

  • Molecular FormulaC10H12N2O2
  • Average mass192.214 Da
  • Monoisotopic mass192.089874 Da
  • ChemSpider ID32913

More details:






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

1H-Indole-5,7-diol, 3-(2-aminoethyl)- [ACD/Index Name]
250-591-6 [EINECS]
3-(2-Aminoethyl)-1H-indol-5,7-diol [German] [ACD/IUPAC Name]
3-(2-Aminoethyl)-1H-indole-5,7-diol [ACD/IUPAC Name]
3-(2-Aminoéthyl)-1H-indole-5,7-diol [French] [ACD/IUPAC Name]
31363-74-3 [RN]
5,7-Dihydroxytryptamine
"5,7-DIHYDROXYTRYPTAMINE"
3-(2-Amino-ethyl)-1H-indole-5,7-diol
EINECS 250-591-6
More...

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

Y4K1D1H82S [DBID]
UNII:Y4K1D1H82S [DBID]
UNII-Y4K1D1H82S [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 479.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 243.9±24.6 °C
    Index of Refraction: 1.755
    Molar Refractivity: 55.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.51
    ACD/LogD (pH 5.5): -2.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.95
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 82 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 81.6±3.0 dyne/cm
    Molar Volume: 135.2±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) =  0.31
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  392.93  (Adapted Stein & Brown method)
        Melting Pt (deg C):  162.58  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
        Subcooled liquid VP: 6.95E-007 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: 0.31 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7.3694e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.45E-018  atm-m3/mole
       Group Method:   1.02E-018  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.778E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.31  (KowWin est)
      Log Kaw used:  -16.227  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.537
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0962
       Biowin2 (Non-Linear Model)     :   0.9778
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8367  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6245  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3204
       Biowin6 (MITI Non-Linear Model):   0.1590
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7927
     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):  9.27E-005 Pa (6.95E-007 mm Hg)
      Log Koa (Koawin est  ): 16.537
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0324 
           Octanol/air (Koa) model:  8.45E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.539 
           Mackay model           :  0.721 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 233.1128 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): 0.63 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.181E+004
          Log Koc:  4.072 
    
     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: 0.31 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.02E-018 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 7.958E+014  hours   (3.316E+013 days)
        Half-Life from Model Lake : 8.682E+015  hours   (3.617E+014 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       5.85e-011       1.1          1000       
       Water     37.9            360          1000       
       Soil      62              720          1000       
       Sediment  0.0707          3.24e+003    0          
         Persistence Time: 586 hr
    
    
    
    
                        

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