Found 197 results

Search term: MF = 'C_{20}H_{14}ClNO_{2}'
ChemSpider 2D Image | [1-(4-Chlorobenzyl)-1H-indol-3-yl](2-furyl)methanone | C20H14ClNO2

[1-(4-Chlorobenzyl)-1H-indol-3-yl](2-furyl)methanone

  • Molecular FormulaC20H14ClNO2
  • Average mass335.784 Da
  • Monoisotopic mass335.071320 Da
  • ChemSpider ID829911

More details:

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

[1-(4-Chlorbenzyl)-1H-indol-3-yl](2-furyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Chlorobenzyl)-1H-indol-3-yl](2-furyl)methanone [ACD/IUPAC Name]
[1-(4-Chlorobenzyl)-1H-indol-3-yl](2-furyl)méthanone [French] [ACD/IUPAC Name]
Methanone, [1-[(4-chlorophenyl)methyl]-1H-indol-3-yl]-2-furanyl- [ACD/Index Name]
[1-(4-chlorobenzyl)-1H-indol-3-yl](furan-2-yl)methanone
[1-(4-Chloro-benzyl)-1H-indol-3-yl]-furan-2-yl-methanone
[1-(4-chlorobenzyl)indol-3-yl]-(2-furyl)methanone
1-[(4-CHLOROPHENYL)METHYL]-3-(FURAN-2-CARBONYL)-1H-INDOLE
1-[(4-CHLOROPHENYL)METHYL]-3-(FURAN-2-CARBONYL)INDOLE

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

MLS000519450 [DBID]
SMR000129869 [DBID]
ZINC00560602 [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: 537.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.0±27.3 °C
Index of Refraction: 1.641
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3600.32
ACD/KOC (pH 5.5): 12224.27
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3600.32
ACD/KOC (pH 7.4): 12224.27
Polar Surface Area: 35 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 264.3±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.65E-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):  0.2574
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27485 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -7.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4121
   Biowin2 (Non-Linear Model)     :   0.0144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2280  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1200
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1106
 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):  3.53E-005 Pa (2.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0849 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.754 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.9095 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.051E+005
      Log Koc:  5.608 

 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 = 2.487 (BCF = 307.2)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+006  hours   (1.098E+005 days)
    Half-Life from Model Lake : 2.876E+007  hours   (1.198E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00592         1.43         1000       
   Water     5.66            1.44e+003    1000       
   Soil      66.1            2.88e+003    1000       
   Sediment  28.3            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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