ChemSpider 2D Image | 2-(2-Chlorobenzyl)-1,3(2H,4H)-isoquinolinedione | C16H12ClNO2

2-(2-Chlorobenzyl)-1,3(2H,4H)-isoquinolinedione

  • Molecular FormulaC16H12ClNO2
  • Average mass285.725 Da
  • Monoisotopic mass285.055664 Da
  • ChemSpider ID9635179

More details:

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

1,3(2H,4H)-Isoquinolinedione, 2-[(2-chlorophenyl)methyl]- [ACD/Index Name]
2-(2-Chlorbenzyl)-1,3(2H,4H)-isochinolindion [German] [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-1,3(2H,4H)-isoquinoléinedione [French] [ACD/IUPAC Name]
2-(2-Chlorobenzyl)-1,3(2H,4H)-isoquinolinedione [ACD/IUPAC Name]
N-(2-chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
2-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
407628-55-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 250.9±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 196.37
ACD/KOC (pH 5.5): 1523.99
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 196.37
ACD/KOC (pH 7.4): 1523.99
Polar Surface Area: 37 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 210.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.8E-010  (Modified Grain method)
    Subcooled liquid VP: 5.72E-008 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):  28.15
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.082E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -7.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4838
   Biowin2 (Non-Linear Model)     :   0.0768
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2863  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1774
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4588
 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):  7.63E-006 Pa (5.72E-008 mm Hg)
  Log Koa (Koawin est  ): 10.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.393 
       Octanol/air (Koa) model:  0.017 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  0.576 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.6177 E-12 cm3/molecule-sec
      Half-Life =     0.418 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4236
      Log Koc:  3.627 

 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 = 1.755 (BCF = 56.82)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.806E+006  hours   (7.525E+004 days)
    Half-Life from Model Lake :  1.97E+007  hours   (8.209E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       0.0669          10           1000       
   Water     13.3            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.467           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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