ChemSpider 2D Image | N-{1-[3-(Dimethylamino)propyl]-1H-benzimidazol-2-yl}acetamide | C14H20N4O

N-{1-[3-(Dimethylamino)propyl]-1H-benzimidazol-2-yl}acetamide

  • Molecular FormulaC14H20N4O
  • Average mass260.335 Da
  • Monoisotopic mass260.163696 Da
  • ChemSpider ID767289

More details:

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

Acetamide, N-[1-[3-(dimethylamino)propyl]-1H-benzimidazol-2-yl]- [ACD/Index Name]
N-{1-[3-(Dimethylamino)propyl]-1H-benzimidazol-2-yl}acetamid [German] [ACD/IUPAC Name]
N-{1-[3-(Dimethylamino)propyl]-1H-benzimidazol-2-yl}acetamide [ACD/IUPAC Name]
N-{1-[3-(Diméthylamino)propyl]-1H-benzimidazol-2-yl}acétamide [French] [ACD/IUPAC Name]
292613-10-6 [RN]
N-[1-(3-Dimethylamino-propyl)-1H-benzoimidazol-2-yl]-acetamide
N-[1-[3-(DIMETHYLAMINO)PROPYL]BENZIMIDAZOL-2-YL]ACETAMIDE

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

BIM-0042022.P001 [DBID]
CBMicro_041964 [DBID]
ChemDiv1_004309 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.588
    Molar Refractivity: 76.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): -1.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.14
    Polar Surface Area: 50 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 226.7±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-008 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):  829.3
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15002 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 :   7.83E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -12.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6285
   Biowin2 (Non-Linear Model)     :   0.4453
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1618
   Biowin6 (MITI Non-Linear Model):   0.0424
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3491
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 14.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  33.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 281.8775 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.321 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1996
      Log Koc:  3.300 

 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 = 0.560 (BCF = 3.632)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.83E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.206E+011  hours   (5.027E+009 days)
    Half-Life from Model Lake : 1.316E+012  hours   (5.484E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       1.48e-006       0.911        1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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