ChemSpider 2D Image | N-[3-(4-Morpholinyl)propyl]-1H-benzimidazol-2-amine | C14H20N4O

N-[3-(4-Morpholinyl)propyl]-1H-benzimidazol-2-amine

  • Molecular FormulaC14H20N4O
  • Average mass260.335 Da
  • Monoisotopic mass260.163696 Da
  • ChemSpider ID579768

More details:

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

1H-Benzimidazol-2-amine, N-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
N-[3-(4-Morpholinyl)propyl]-1H-benzimidazol-2-amin [German] [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-1H-benzimidazol-2-amine [ACD/IUPAC Name]
N-[3-(4-Morpholinyl)propyl]-1H-benzimidazol-2-amine [French] [ACD/IUPAC Name]
(1H-Benzoimidazol-2-yl)-(3-morpholin-4-yl-propyl)-amine
631843-81-7 [RN]
benzimidazol-2-yl(3-morpholin-4-ylpropyl)amine
N-(3-morpholin-4-ylpropyl)-1H-benzimidazol-2-amine
N-[3-(morpholin-4-yl)propyl]-1H-1,3-benzodiazol-2-amine
N-[3-(morpholin-4-yl)propyl]-1H-benzimidazol-2-amine

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

BAS 11132154 [DBID]
MLS000039696 [DBID]
SMR000035805 [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: 459.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 231.9±31.5 °C
    Index of Refraction: 1.647
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): -1.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 4.57
    ACD/KOC (pH 7.4): 79.38
    Polar Surface Area: 53 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 60.4±3.0 dyne/cm
    Molar Volume: 212.1±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-009  (Modified Grain method)
    Subcooled liquid VP: 1.28E-007 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):  1.893e+004
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.157e+005 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 :   1.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.388
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1628
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2254  (months      )
   Biowin4 (Primary Survey Model) :   3.0660  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0434
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5576
 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-005 Pa (1.28E-007 mm Hg)
  Log Koa (Koawin est  ): 14.388
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  60 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.864 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 363.6001 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.180 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  801.5
      Log Koc:  2.904 

 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 = 0.244 (BCF = 1.754)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.557E+011  hours   (2.315E+010 days)
    Half-Life from Model Lake : 6.062E+012  hours   (2.526E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.73e-007       0.706        1000       
   Water     39.9            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.0908          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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