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Search term: MF = 'C_{15}H_{10}ClNO'
ChemSpider 2D Image | (4-Chlorophenyl)(1H-indol-1-yl)methanone | C15H10ClNO

(4-Chlorophenyl)(1H-indol-1-yl)methanone

  • Molecular FormulaC15H10ClNO
  • Average mass255.699 Da
  • Monoisotopic mass255.045090 Da
  • ChemSpider ID802312

More details:

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

(4-Chlorophenyl)(1H-indol-1-yl)methanone [ACD/IUPAC Name]
(4-Chlorophényl)(1H-indol-1-yl)méthanone [French] [ACD/IUPAC Name]
(4-Chlorphenyl)(1H-indol-1-yl)methanon [German] [ACD/IUPAC Name]
27076-50-2 [RN]
Methanone, (4-chlorophenyl)-1H-indol-1-yl- [ACD/Index Name]
(4-chlorophenyl)-indol-1-ylmethanone
1-(4-chlorobenzoyl)indole
1H-Indole, 1-(4-chlorobenzoyl)-
2-Chloro-3-hydroxybenzonitrile [ACD/IUPAC Name]
AC1LJ8OM
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 348.0±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.2±3.0 kJ/mol
    Flash Point: 164.3±25.7 °C
    Index of Refraction: 1.632
    Molar Refractivity: 73.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 640.87
    ACD/KOC (pH 5.5): 3553.74
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 640.87
    ACD/KOC (pH 7.4): 3553.74
    Polar Surface Area: 22 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 46.5±7.0 dyne/cm
    Molar Volume: 205.9±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 1.9E-005 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):  6.12
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.85E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -5.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4434
   Biowin2 (Non-Linear Model)     :   0.0667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0398
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  0.00253 Pa (1.9E-005 mm Hg)
  Log Koa (Koawin est  ): 9.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.041 
       Mackay model           :  0.0865 
       Octanol/air (Koa) model:  0.106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2504 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.197E+004
      Log Koc:  4.078 

 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 = 2.506 (BCF = 320.4)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.85E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.601E+004  hours   (666.9 days)
    Half-Life from Model Lake : 1.747E+005  hours   (7281 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       0.0596          1.65         1000       
   Water     15.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  5.42            8.1e+003     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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