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Search term: MF = 'C_{25}H_{18}ClNO'
ChemSpider 2D Image | 2-(3-Chlorobenzyl)-7-(3-phenyl-1-propyn-1-yl)-3(2H)-isoquinolinone | C25H18ClNO

2-(3-Chlorobenzyl)-7-(3-phenyl-1-propyn-1-yl)-3(2H)-isoquinolinone

  • Molecular FormulaC25H18ClNO
  • Average mass383.870 Da
  • Monoisotopic mass383.107697 Da
  • ChemSpider ID8493294

More details:

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

2-(3-Chlorbenzyl)-7-(3-phenyl-1-propin-1-yl)-3(2H)-isochinolinon [German] [ACD/IUPAC Name]
2-(3-Chlorobenzyl)-7-(3-phényl-1-propyn-1-yl)-3(2H)-isoquinoléinone [French] [ACD/IUPAC Name]
2-(3-Chlorobenzyl)-7-(3-phenyl-1-propyn-1-yl)-3(2H)-isoquinolinone [ACD/IUPAC Name]
3(2H)-Isoquinolinone, 2-[(3-chlorophenyl)methyl]-7-(3-phenyl-1-propyn-1-yl)- [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: 621.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.5±31.5 °C
Index of Refraction: 1.695
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9552.14
ACD/KOC (pH 5.5): 24577.96
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9552.14
ACD/KOC (pH 7.4): 24577.96
Polar Surface Area: 20 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 294.9±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-011  (Modified Grain method)
    Subcooled liquid VP: 2.93E-009 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):  0.02776
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0073784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.293E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.105
      Log Koa (experimental database):  None

 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)    :  -0.3036
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2715
 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):  3.91E-007 Pa (2.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68 
       Octanol/air (Koa) model:  313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 257.9258 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.858 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.623000 E-17 cm3/molecule-sec
      Half-Life =     0.706 Days (at 7E11 mol/cm3)
      Half-Life =     16.946 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.796E+006
      Log Koc:  6.832 

 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 = 3.936 (BCF = 8638)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.707E+007  hours   (2.378E+006 days)
    Half-Life from Model Lake : 6.226E+008  hours   (2.594E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00765         0.94         1000       
   Water     2.75            1.44e+003    1000       
   Soil      41.4            2.88e+003    1000       
   Sediment  55.8            1.3e+004     0          
     Persistence Time: 4.19e+003 hr

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