ChemSpider 2D Image | N-[2-(7-Chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-1,3-benzoxazole-7-carboxamide | C20H18ClN3O2

N-[2-(7-Chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-1,3-benzoxazole-7-carboxamide

  • Molecular FormulaC20H18ClN3O2
  • Average mass367.829 Da
  • Monoisotopic mass367.108765 Da
  • ChemSpider ID1236971

More details:

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

7-Benzoxazolecarboxamide, N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl- [ACD/Index Name]
N-[2-(7-Chlor-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-1,3-benzoxazol-7-carboxamid [German] [ACD/IUPAC Name]
N-[2-(7-Chloro-2-methyl-1H-indol-3-yl)ethyl]-2-methyl-1,3-benzoxazole-7-carboxamide [ACD/IUPAC Name]
N-[2-(7-Chloro-2-méthyl-1H-indol-3-yl)éthyl]-2-méthyl-1,3-benzoxazole-7-carboxamide [French] [ACD/IUPAC Name]
2-Methyl-benzooxazole-7-carboxylic acid [2-(7-chloro-2-methyl-1H-indol-3-yl)-ethyl]-amide
Benzooxazole-7-carboxylic acid, 2-methyl-, [2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]amide
N-[2-(7-chloro-2-methylindol-3-yl)ethyl](2-methylbenzoxazol-7-yl)carboxamide

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

A3398/0144120 [DBID]
ZINC01420956 [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: 652.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 348.4±31.5 °C
Index of Refraction: 1.684
Molar Refractivity: 104.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 749.02
ACD/KOC (pH 5.5): 3973.41
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 749.02
ACD/KOC (pH 7.4): 3973.42
Polar Surface Area: 71 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 274.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-010 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):  0.02313
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -15.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7642
   Biowin2 (Non-Linear Model)     :   0.5480
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9009  (months      )
   Biowin4 (Primary Survey Model) :   3.1515  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1234
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5460
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 20.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  5.19E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.6310 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.286E+005
      Log Koc:  5.968 

 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 = 3.096 (BCF = 1246)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.139E+014  hours   (4.745E+012 days)
    Half-Life from Model Lake : 1.242E+015  hours   (5.177E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       2.82e-007       1.21         1000       
   Water     6.42            1.44e+003    1000       
   Soil      76.8            2.88e+003    1000       
   Sediment  16.8            1.3e+004     0          
     Persistence Time: 3.42e+003 hr

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