ChemSpider 2D Image | 5,5'-Dihydroxy-4,4'-bitryptamine | C20H22N4O2

5,5'-Dihydroxy-4,4'-bitryptamine

  • Molecular FormulaC20H22N4O2
  • Average mass350.414 Da
  • Monoisotopic mass350.174286 Da
  • ChemSpider ID115177

More details:

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

(4,4'-Bi-1H-indole)-5,5'-diol, 3,3'-bis(2-aminoethyl)-
[4,4'-Bi-1H-indole]-5,5'-diol, 3,3'-bis(2-aminoethyl)- [ACD/Index Name]
108535-01-9 [RN]
3,3'-Bis(2-aminoethyl)-(4,4'-bi-1H-indole)-5,5'-diol
3,3'-Bis(2-aminoethyl)-1H,1'H-4,4'-biindol-5,5'-diol [German] [ACD/IUPAC Name]
3,3'-Bis(2-aminoethyl)-1H,1'H-4,4'-biindole-5,5'-diol [ACD/IUPAC Name]
3,3'-Bis(2-aminoéthyl)-1H,1'H-4,4'-biindole-5,5'-diol [French] [ACD/IUPAC Name]
5,5'-Dihydroxy-4,4'-bitryptamine
5,5/'-dihydroxy-4,4/'-bitryptamine
DHBT

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

Density: 1.4±0.1 g/cm3
Boiling Point: 689.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 370.9±30.1 °C
Index of Refraction: 1.787
Molar Refractivity: 105.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.64
ACD/LogD (pH 5.5): -3.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 124 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 81.2±3.0 dyne/cm
Molar Volume: 249.4±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-016  (Modified Grain method)
    Subcooled liquid VP: 3.5E-013 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):  1321
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6901.3 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 :   2.75E-027  atm-m3/mole
   Group Method:   1.02E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.030E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -24.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2293
   Biowin2 (Non-Linear Model)     :   0.9617
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0986
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5879
 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):  4.67E-011 Pa (3.5E-013 mm Hg)
  Log Koa (Koawin est  ): 26.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E+004 
       Octanol/air (Koa) model:  4.78E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 265.9457 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.957 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.265E+007
      Log Koc:  7.102 

 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 = 0.334 (BCF = 2.158)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-027 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.075E+024  hours   (4.477E+022 days)
    Half-Life from Model Lake : 1.172E+025  hours   (4.884E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.63e-014       0.965        1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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