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Search term: MF = 'C_{11}H_{15}N_{3}O'
ChemSpider 2D Image | 3-[(1-Methyl-1H-benzimidazol-2-yl)amino]-1-propanol | C11H15N3O

3-[(1-Methyl-1H-benzimidazol-2-yl)amino]-1-propanol

  • Molecular FormulaC11H15N3O
  • Average mass205.256 Da
  • Monoisotopic mass205.121506 Da
  • ChemSpider ID2225305

More details:

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

1-Propanol, 3-[(1-methyl-1H-benzimidazol-2-yl)amino]- [ACD/Index Name]
3-[(1-Methyl-1H-benzimidazol-2-yl)amino]-1-propanol [ACD/IUPAC Name]
3-[(1-Methyl-1H-benzimidazol-2-yl)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[(1-Méthyl-1H-benzimidazol-2-yl)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[(1-methyl-1H-benzimidazol-2-yl)amino]propan-1-ol
3-[(1-methyl-1H-1,3-benzodiazol-2-yl)amino]propan-1-ol
3-[(1-methylbenzimidazol-2-yl)amino]propan-1-ol
600180-33-4 [RN]
MFCD05739208 [MDL number]

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

AE-848/36047044 [DBID]
MLS000536393 [DBID]
SMR000143430 [DBID]
ZINC02847156 [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: 401.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.8±3.0 kJ/mol
    Flash Point: 196.4±29.3 °C
    Index of Refraction: 1.612
    Molar Refractivity: 58.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.11
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.12
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.00
    ACD/KOC (pH 7.4): 119.39
    Polar Surface Area: 50 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 46.2±7.0 dyne/cm
    Molar Volume: 169.3±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  2199
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94699 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.253E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -10.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5748
   Biowin2 (Non-Linear Model)     :   0.3329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2865
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3077
 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):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 12.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  0.474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.3940 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.32
      Log Koc:  1.910 

 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 = -0.203 (BCF = 0.6262)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+009  hours   (8.939E+007 days)
    Half-Life from Model Lake :  2.34E+010  hours   (9.751E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.22e-005       1.19         1000       
   Water     29.3            360          1000       
   Soil      70.7            720          1000       
   Sediment  0.0691          3.24e+003    0          
     Persistence Time: 651 hr

    Click to predict properties on the Chemicalize site


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