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Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | N-(1-acetyl-2-chloro-3-indolyl)-2-chloroacetamide | C12H10Cl2N2O2

N-(1-acetyl-2-chloro-3-indolyl)-2-chloroacetamide

  • Molecular FormulaC12H10Cl2N2O2
  • Average mass285.126 Da
  • Monoisotopic mass284.011932 Da
  • ChemSpider ID689282

More details:

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

Acetamide, N-(1-acetyl-2-chloro-1H-indol-3-yl)-2-chloro- [ACD/Index Name]
N-(1-Acetyl-2-chlor-1H-indol-3-yl)-2-chloracetamid [German] [ACD/IUPAC Name]
N-(1-Acetyl-2-chloro-1H-indol-3-yl)-2-chloroacetamide [ACD/IUPAC Name]
N-(1-Acétyl-2-chloro-1H-indol-3-yl)-2-chloroacétamide [French] [ACD/IUPAC Name]
N-(1-acetyl-2-chloro-3-indolyl)-2-chloroacetamide
131172-51-5 [RN]
1-acetyl-2-chloro-3-(??-chloroacetyl)aminoindole
AC1LG3E5
AKOS005624585
CHEMBL1372356
More...

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

AH-262/34230035 [DBID]
MLS000532254 [DBID]
SMR000137193 [DBID]
ZINC00287091 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 486.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.3±27.3 °C
    Index of Refraction: 1.636
    Molar Refractivity: 70.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.40
    ACD/KOC (pH 5.5): 456.10
    ACD/LogD (pH 7.4): 2.36
    ACD/BCF (pH 7.4): 36.40
    ACD/KOC (pH 7.4): 456.09
    Polar Surface Area: 51 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 196.6±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-009  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  257.1
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.443E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -11.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5281
   Biowin2 (Non-Linear Model)     :   0.0982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1351  (months      )
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0805
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5840
 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):  3.08E-005 Pa (2.31E-007 mm Hg)
  Log Koa (Koawin est  ): 13.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0974 
       Octanol/air (Koa) model:  5.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.779 
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7510 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.832 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1454
      Log Koc:  3.163 

 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 = 0.892 (BCF = 7.79)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.308E+009  hours   (3.462E+008 days)
    Half-Life from Model Lake : 9.063E+010  hours   (3.776E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       4.95e-006       2.01         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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