ChemSpider 2D Image | 2-({2-Hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl}amino)-2-(hydroxymethyl)-1,3-propanediol | C22H28N2O5

2-({2-Hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl}amino)-2-(hydroxymethyl)-1,3-propanediol

  • Molecular FormulaC22H28N2O5
  • Average mass400.468 Da
  • Monoisotopic mass400.199829 Da
  • ChemSpider ID2210905

More details:

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

1,3-Propanediol, 2-[[2-hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl]amino]-2-(hydroxymethyl)- [ACD/Index Name]
2-({2-Hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl}amino)-2-(hydroxymethyl)-1,3-propandiol [German] [ACD/IUPAC Name]
2-({2-Hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl}amino)-2-(hydroxymethyl)-1,3-propanediol [ACD/IUPAC Name]
2-({2-Hydroxy-3-[2-(4-méthoxyphényl)-1H-indol-1-yl]propyl}amino)-2-(hydroxyméthyl)-1,3-propanediol [French] [ACD/IUPAC Name]
2-({2-hydroxy-3-[2-(4-methoxyphenyl)-1H-indol-1-yl]propyl}amino)-2-(hydroxymethyl)propane-1,3-diol
2-[[2-hydroxy-3-[2-(4-methoxyphenyl)indol-1-yl]propyl]amino]-2-(hydroxymethyl)propane-1,3-diol
2-{2-Hydroxy-3-[2-(4-methoxy-phenyl)-indol-1-yl]-propylamino}-2-hydroxymethyl-propane-1,3-diol
539805-61-3 [RN]

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

ChemDiv2_004350 [DBID]
MLS000088090 [DBID]
SMR000072311 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 698.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.4±3.0 kJ/mol
    Flash Point: 376.2±31.5 °C
    Index of Refraction: 1.601
    Molar Refractivity: 108.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 3.09
    ACD/LogD (pH 5.5): 0.79
    ACD/BCF (pH 5.5): 1.03
    ACD/KOC (pH 5.5): 13.47
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 22.71
    ACD/KOC (pH 7.4): 297.01
    Polar Surface Area: 107 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 50.1±7.0 dyne/cm
    Molar Volume: 316.6±7.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  624.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-018  (Modified Grain method)
    Subcooled liquid VP: 1.28E-015 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):  651.8
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9149e+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 :   1.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.062E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -17.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2936
   Biowin2 (Non-Linear Model)     :   0.9686
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7082  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7547  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7322
   Biowin6 (MITI Non-Linear Model):   0.3933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  1.71E-013 Pa (1.28E-015 mm Hg)
  Log Koa (Koawin est  ): 19.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+007 
       Octanol/air (Koa) model:  3.83E+006 
   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 = 313.9201 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.532 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.463E+004
      Log Koc:  4.165 

 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 = 0.162 (BCF = 1.452)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.193E+015  hours   (3.414E+014 days)
    Half-Life from Model Lake : 8.938E+016  hours   (3.724E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.00176         0.818        1000       
   Water     24              900          1000       
   Soil      75.9            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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