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Search term: MF = 'C_{13}H_{14}ClN_{3}O'
ChemSpider 2D Image | 2-Chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide | C13H14ClN3O

2-Chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide

  • Molecular FormulaC13H14ClN3O
  • Average mass263.723 Da
  • Monoisotopic mass263.082550 Da
  • ChemSpider ID10824907

More details:

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

2-Chlor-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[(1-méthyl-1H-imidazol-2-yl)(phényl)méthyl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-[(1-methyl-1H-imidazol-2-yl)phenylmethyl]- [ACD/Index Name]
2-Chloro-N-(6-methyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-acetamide
2-CHLORO-N-[(1-METHYLIMIDAZOL-2-YL)(PHENYL)METHYL]ACETAMIDE
923769-07-7 [RN]
MFCD08691124 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 533.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.4±30.1 °C
Index of Refraction: 1.606
Molar Refractivity: 72.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 32.88
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.59
ACD/KOC (pH 7.4): 118.13
Polar Surface Area: 47 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 45.4±7.0 dyne/cm
Molar Volume: 210.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  532.9
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1038.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.38E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.114E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.8700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5770  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1529
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2168
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 12.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.495 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.8909 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2288
      Log Koc:  3.359 

 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 = 0.716 (BCF = 5.201)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  8.38E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.135E+009  hours   (4.728E+007 days)
    Half-Life from Model Lake : 1.238E+010  hours   (5.157E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       9.08e-005       2.47         1000       
   Water     26.1            900          1000       
   Soil      73.8            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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