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Search term: MF = 'C_{25}H_{18}ClNO'
ChemSpider 2D Image | 4-(3-Chlorophenyl)-3-phenyl-5,6-dihydrobenzo[h]quinolin-2(1H)-one | C25H18ClNO

4-(3-Chlorophenyl)-3-phenyl-5,6-dihydrobenzo[h]quinolin-2(1H)-one

  • Molecular FormulaC25H18ClNO
  • Average mass383.870 Da
  • Monoisotopic mass383.107697 Da
  • ChemSpider ID10540916

More details:

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

4-(3-Chlorophényl)-3-phényl-5,6-dihydrobenzo[h]quinoléin-2(1H)-one [French] [ACD/IUPAC Name]
4-(3-Chlorophenyl)-3-phenyl-5,6-dihydrobenzo[h]quinolin-2(1H)-one [ACD/IUPAC Name]
4-(3-Chlorphenyl)-3-phenyl-5,6-dihydrobenzo[h]chinolin-2(1H)-on [German] [ACD/IUPAC Name]
Benzo[h]quinolin-2(1H)-one, 4-(3-chlorophenyl)-5,6-dihydro-3-phenyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 680.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.8±3.0 kJ/mol
Flash Point: 365.1±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 112.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.27
ACD/BCF (pH 5.5): 34064.00
ACD/KOC (pH 5.5): 61066.21
ACD/LogD (pH 7.4): 6.27
ACD/BCF (pH 7.4): 34058.43
ACD/KOC (pH 7.4): 61056.21
Polar Surface Area: 29 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 287.4±5.0 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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-012  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  0.003106
       log Kow used: 7.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014218 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7753
   Biowin2 (Non-Linear Model)     :   0.6478
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   3.2703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2262
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3983
 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):  5.65E-008 Pa (4.24E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  53.1 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.4970 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.313 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   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    :  9.623E+006
      Log Koc:  6.983 

 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 = 4.625 (BCF = 4.217e+004)
       log Kow used: 7.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.125E+006  hours   (1.719E+005 days)
    Half-Life from Model Lake :   4.5E+007  hours   (1.875E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       0.00868         0.883        1000       
   Water     1.52            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.64e+003 hr

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