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ChemSpider 2D Image | 3-(1,3-Dibenzyl-2-imidazolidinyl)-1H-indole | C25H25N3

3-(1,3-Dibenzyl-2-imidazolidinyl)-1H-indole

  • Molecular FormulaC25H25N3
  • Average mass367.486 Da
  • Monoisotopic mass367.204834 Da
  • ChemSpider ID940217

More details:

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

1H-Indole, 3-[1,3-bis(phenylmethyl)-2-imidazolidinyl]- [ACD/Index Name]
3-(1,3-Dibenzyl-2-imidazolidinyl)-1H-indol [German] [ACD/IUPAC Name]
3-(1,3-Dibenzyl-2-imidazolidinyl)-1H-indole [ACD/IUPAC Name]
3-(1,3-Dibenzyl-2-imidazolidinyl)-1H-indole [French] [ACD/IUPAC Name]
3-(1,3-Dibenzyl-imidazolidin-2-yl)-1H-indole
1,3-bisbenzyl-2-indol-3-ylimidazolidine
27419-67-6 [RN]
3-(1,3-dibenzylimidazolidin-2-yl)-1H-indole
AC1LL352
AGN-PC-0K0KAD
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11350273 [DBID]
BAS 00112464 [DBID]
CBDivE_001959 [DBID]
ChemDiv3_000909 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 533.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±30.1 °C
    Index of Refraction: 1.688
    Molar Refractivity: 116.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.03
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 82.98
    ACD/KOC (pH 5.5): 384.60
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1027.84
    ACD/KOC (pH 7.4): 4763.75
    Polar Surface Area: 22 Å2
    Polarizability: 46.0±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 304.1±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.09E-011  (Modified Grain method)
    Subcooled liquid VP: 5.71E-009 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):  11.74
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8521 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -11.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.290
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4182
   Biowin2 (Non-Linear Model)     :   0.0449
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9215  (months      )
   Biowin4 (Primary Survey Model) :   2.7513  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5093
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5303
 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):  7.61E-007 Pa (5.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.290
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94 
       Octanol/air (Koa) model:  479 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.1241 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.040 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.818E+007
      Log Koc:  7.260 

 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 = 2.568 (BCF = 369.7)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.149E+009  hours   (2.145E+008 days)
    Half-Life from Model Lake : 5.617E+010  hours   (2.34E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.000227        0.535        1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.41            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

    Click to predict properties on the Chemicalize site


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