ChemSpider 2D Image | (2S,3S)-1-(4-Hydroxyphenyl)-4-(1H-indol-3-yl)-2,3-butanediol | C18H19NO3

(2S,3S)-1-(4-Hydroxyphenyl)-4-(1H-indol-3-yl)-2,3-butanediol

  • Molecular FormulaC18H19NO3
  • Average mass297.348 Da
  • Monoisotopic mass297.136505 Da
  • ChemSpider ID8577808

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-1-(4-Hydroxyphenyl)-4-(1H-indol-3-yl)-2,3-butandiol [German] [ACD/IUPAC Name]
(2S,3S)-1-(4-Hydroxyphenyl)-4-(1H-indol-3-yl)-2,3-butanediol [ACD/IUPAC Name]
(2S,3S)-1-(4-Hydroxyphényl)-4-(1H-indol-3-yl)-2,3-butanediol [French] [ACD/IUPAC Name]
2,3-Butanediol, 1-(4-hydroxyphenyl)-4-(1H-indol-3-yl)-, (2S,3S)- [ACD/Index Name]
Diolmycin A2

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

Density: 1.3±0.1 g/cm3
Boiling Point: 599.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 316.3±28.7 °C
Index of Refraction: 1.707
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.78
ACD/KOC (pH 5.5): 305.39
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.73
ACD/KOC (pH 7.4): 304.60
Polar Surface Area: 76 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 69.3±3.0 dyne/cm
Molar Volume: 222.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.02E-013  (Modified Grain method)
    Subcooled liquid VP: 5.96E-011 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):  273
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1801.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-017  atm-m3/mole
   Group Method:   6.14E-021  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.628E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -14.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1486
   Biowin2 (Non-Linear Model)     :   0.9563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0752
   Biowin6 (MITI Non-Linear Model):   0.0507
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2518
 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):  7.95E-009 Pa (5.96E-011 mm Hg)
  Log Koa (Koawin est  ): 17.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  378 
       Octanol/air (Koa) model:  9.98E+004 
   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 = 263.8660 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.186 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    :  1728
      Log Koc:  3.238 

 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 = 0.677 (BCF = 4.756)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.928E+013  hours   (1.637E+012 days)
    Half-Life from Model Lake : 4.286E+014  hours   (1.786E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       9.61e-006       0.973        1000       
   Water     18              360          1000       
   Soil      81.8            720          1000       
   Sediment  0.156           3.24e+003    0          
     Persistence Time: 760 hr

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