ChemSpider 2D Image | [2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]acetic acid | C16H21N3O2

[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]acetic acid

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID4994665

More details:

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

[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]acetic acid [ACD/IUPAC Name]
[2-(1-Azepanylmethyl)-1H-benzimidazol-1-yl]essigsäure [German] [ACD/IUPAC Name]
[2-(azepan-1-ylmethyl)-1,3-benzodiazol-1-yl]acetic acid
[2-(azepan-1-ylmethyl)-1H-benzimidazol-1-yl]acetic acid
1H-Benzimidazole-1-acetic acid, 2-[(hexahydro-1H-azepin-1-yl)methyl]- [ACD/Index Name]
2-{2-[(azepan-1-yl)methyl]-1H-1,3-benzodiazol-1-yl}acetic acid
887032-01-1 [RN]
Acide [2-(1-azépanylméthyl)-1H-benzimidazol-1-yl]acétique [French] [ACD/IUPAC Name]
(2-Azepan-1-ylmethyl-benzoimidazol-1-yl)-acetic acid
2-(2-(azepan-1-ylmethyl)-1H-benzo[d]imidazol-1-yl)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AQ-086/43383847 [DBID]
ASN 13148023 [DBID]
ZINC04942720 [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: 503.8±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 258.5±25.9 °C
    Index of Refraction: 1.641
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): -0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.36
    ACD/LogD (pH 7.4): -0.19
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 58 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 52.5±7.0 dyne/cm
    Molar Volume: 225.5±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) =  -1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 5.93E-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):  3265
       log Kow used: -1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7645 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.262E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.66  (KowWin est)
  Log Kaw used:  -11.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4782
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5307  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0985
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1351
 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):  7.91E-007 Pa (5.93E-009 mm Hg)
  Log Koa (Koawin est  ): 10.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3815 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   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    :  950.4
      Log Koc:  2.978 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+010  hours   (9.485E+008 days)
    Half-Life from Model Lake : 2.483E+011  hours   (1.035E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000223        1.33         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 971 hr

    Click to predict properties on the Chemicalize site


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