ChemSpider 2D Image | 2-chloro-N-((2,3-dimethyl-1H-indol-5-yl)methyl)acetamide | C13H15ClN2O

2-chloro-N-((2,3-dimethyl-1H-indol-5-yl)methyl)acetamide

  • Molecular FormulaC13H15ClN2O
  • Average mass250.724 Da
  • Monoisotopic mass250.087296 Da
  • ChemSpider ID2394948

More details:

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

2-Chlor-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamid [German] [ACD/IUPAC Name]
2-chloro-N-((2,3-dimethyl-1H-indol-5-yl)methyl)acetamide
2-Chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[(2,3-diméthyl-1H-indol-5-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
70773-10-3 [RN]
Acetamide, 2-chloro-N-[(2,3-dimethyl-1H-indol-5-yl)methyl]- [ACD/Index Name]
2-Chloro-N-(1-phenylethyl)ethylamine hydrochloride
2-Chloro-N-(2,3-dimethyl-1H-indol-5-ylmethyl)-acetamide
N-[(2,3-dimethylindol-5-yl)methyl]-2-chloroacetamide

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

BAS 02646167 [DBID]
MFCD00434367 [DBID]
ZINC04992589 [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: 515.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.5±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 70.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.71
ACD/KOC (pH 5.5): 626.47
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.71
ACD/KOC (pH 7.4): 626.47
Polar Surface Area: 45 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 201.1±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  105.4
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8363
   Biowin2 (Non-Linear Model)     :   0.8086
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1952
   Biowin6 (MITI Non-Linear Model):   0.0397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7576
 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):  5.04E-005 Pa (3.78E-007 mm Hg)
  Log Koa (Koawin est  ): 13.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0595 
       Octanol/air (Koa) model:  24.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.683 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.8676 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.005E+004
      Log Koc:  4.002 

 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 = 1.416 (BCF = 26.07)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.622E+009  hours   (2.759E+008 days)
    Half-Life from Model Lake : 7.224E+010  hours   (3.01E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       4.42e-006       1.22         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.187           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

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