Found 337 results

Search term: MF = 'C_{15}H_{11}ClO'
ChemSpider 2D Image | 2-Chloro-1-(9H-fluoren-3-yl)ethanone | C15H11ClO

2-Chloro-1-(9H-fluoren-3-yl)ethanone

  • Molecular FormulaC15H11ClO
  • Average mass242.700 Da
  • Monoisotopic mass242.049850 Da
  • ChemSpider ID1895157

More details:

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

2-Chlor-1-(9H-fluoren-3-yl)ethanon [German] [ACD/IUPAC Name]
2-Chloro-1-(9H-fluoren-3-yl)ethanone [ACD/IUPAC Name]
2-Chloro-1-(9H-fluoren-3-yl)-ethanone
2-Chloro-1-(9H-fluorén-3-yl)éthanone [French] [ACD/IUPAC Name]
792953-73-2 [RN]
Ethanone, 2-chloro-1-(9H-fluoren-3-yl)- [ACD/Index Name]
2-chloro-1-(9H-fluoren-3-yl)ethan-1-one
2-chloro-1-fluoren-3-ylethan-1-one
MFCD06362442 [MDL number]

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

ZINC03426718 [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: 413.2±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 216.9±16.5 °C
Index of Refraction: 1.637
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.04
ACD/BCF (pH 5.5): 691.04
ACD/KOC (pH 5.5): 3750.74
ACD/LogD (pH 7.4): 4.04
ACD/BCF (pH 7.4): 691.04
ACD/KOC (pH 7.4): 3750.74
Polar Surface Area: 17 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 191.2±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  0.8527
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-007  atm-m3/mole
   Group Method:   2.13E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.625E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -5.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5821
   Biowin2 (Non-Linear Model)     :   0.1028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1602
   Biowin6 (MITI Non-Linear Model):   0.0415
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3343
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 9.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.0005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.0385 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1461 E-12 cm3/molecule-sec
      Half-Life =     1.313 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6092
      Log Koc:  3.785 

 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 = 1.502 (BCF = 31.74)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.282E+004  hours   (1784 days)
    Half-Life from Model Lake : 4.673E+005  hours   (1.947E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       0.132           31.5         1000       
   Water     11.9            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 1.71e+003 hr

Click to predict properties on the Chemicalize site


Advertisement