ChemSpider 2D Image | D-Tryptophanol | C11H14N2O

D-Tryptophanol

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID2015809

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Tryptophanol
(2R)-2-Amino-3-(1H-indol-3-yl)-1-propanol [German] [ACD/IUPAC Name]
(2R)-2-Amino-3-(1H-indol-3-yl)-1-propanol [ACD/IUPAC Name]
(2R)-2-Amino-3-(1H-indol-3-yl)-1-propanol [French] [ACD/IUPAC Name]
(2R)-2-Amino-3-(1H-indol-3-yl)propan-1-ol
1H-Indole-3-propanol, β-amino-, (βR)- [ACD/Index Name]
52485-52-6 [RN]
MFCD00270220 [MDL number]
Tryptophanol
(2R)-2-AMINO-3-(2-HYDROXY-1H-INDOL-3-YL)PROPANOIC ACID
More...

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

470031_ALDRICH [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 444.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 222.5±24.6 °C
Index of Refraction: 1.680
Molar Refractivity: 57.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 62 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 62.9±3.0 dyne/cm
Molar Volume: 152.8±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-007  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 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):  3.246e+005
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2632e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.406E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -12.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0242
   Biowin2 (Non-Linear Model)     :   0.9574
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8883  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6775  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3247
   Biowin6 (MITI Non-Linear Model):   0.1914
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4073
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 12.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  1.54 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.6054 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.4
      Log Koc:  2.600 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+011  hours   (5.193E+009 days)
    Half-Life from Model Lake :  1.36E+012  hours   (5.665E+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       2.62e-007       1.01         1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

Click to predict properties on the Chemicalize site


Advertisement