Found 1 result

Search term: WVLHHLRVNDMIAR-LJQANCHMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N-(1H-Benzimidazol-2-ylmethyl)-N-[(8R)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine | C21H27N5

N-(1H-Benzimidazol-2-ylmethyl)-N-[(8R)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine

  • Molecular FormulaC21H27N5
  • Average mass349.473 Da
  • Monoisotopic mass349.226654 Da
  • ChemSpider ID9408430

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,4-Butanediamine, N1-(1H-benzimidazol-2-ylmethyl)-N1-[(8R)-5,6,7,8-tetrahydro-8-quinolinyl]- [ACD/Index Name]
N-(1H-Benzimidazol-2-ylmethyl)-N-[(8R)-5,6,7,8-tetrahydro-8-chinolinyl]-1,4-butandiamin [German] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylméthyl)-N-[(8R)-5,6,7,8-tétrahydro-8-quinoléinyl]-1,4-butanediamine [French] [ACD/IUPAC Name]
N-(1H-Benzimidazol-2-ylmethyl)-N-[(8R)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine [ACD/IUPAC Name]
(R)-N1-((1H-benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.9±30.1 °C
    Index of Refraction: 1.656
    Molar Refractivity: 105.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): -1.42
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.02
    Polar Surface Area: 71 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 65.6±5.0 dyne/cm
    Molar Volume: 287.5±5.0 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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-012  (Modified Grain method)
    Subcooled liquid VP: 3.77E-010 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):  1.883e+004
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2780.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4298
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9075  (months      )
   Biowin4 (Primary Survey Model) :   3.0115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2391
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3205
 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):  5.03E-008 Pa (3.77E-010 mm Hg)
  Log Koa (Koawin est  ): 17.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.7 
       Octanol/air (Koa) model:  1.89E+005 
   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 = 236.6078 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.542 Hrs
   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    :  9.838E+005
      Log Koc:  5.993 

 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 = 0.949 (BCF = 8.883)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.499E+014  hours   (1.041E+013 days)
    Half-Life from Model Lake : 2.726E+015  hours   (1.136E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       1.15e-007       1.09         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement