ChemSpider 2D Image | 2-(4-Chlorophenyl)isoindoline | C14H12ClN

2-(4-Chlorophenyl)isoindoline

  • Molecular FormulaC14H12ClN
  • Average mass229.705 Da
  • Monoisotopic mass229.065826 Da
  • ChemSpider ID829547

More details:

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

1H-Isoindole, 2-(4-chlorophenyl)-2,3-dihydro- [ACD/Index Name]
2-(4-Chlorophenyl)isoindoline [ACD/IUPAC Name]
2-(4-Chlorophényl)isoindoline [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)isoindolin [German] [ACD/IUPAC Name]
109949-64-6 [RN]
2-(4-chlorophenyl)-1,3-dihydroisoindole
2-(4-chlorophenyl)-2,3-dihydro-1H-isoindole
2-(4-Chloro-phenyl)-2,3-dihydro-1H-isoindole

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

ChemDiv2_004813 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 378.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.7±3.0 kJ/mol
    Flash Point: 182.8±27.9 °C
    Index of Refraction: 1.638
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.94
    ACD/LogD (pH 5.5): 4.32
    ACD/BCF (pH 5.5): 1139.42
    ACD/KOC (pH 5.5): 5361.38
    ACD/LogD (pH 7.4): 4.33
    ACD/BCF (pH 7.4): 1142.14
    ACD/KOC (pH 7.4): 5374.16
    Polar Surface Area: 3 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 48.4±3.0 dyne/cm
    Molar Volume: 185.7±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000375 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):  8.444
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.284E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -4.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2505
   Biowin2 (Non-Linear Model)     :   0.0111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2301  (months      )
   Biowin4 (Primary Survey Model) :   3.0630  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0115
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4192
 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):  0.05 Pa (0.000375 mm Hg)
  Log Koa (Koawin est  ): 8.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  4.72E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00478 
       Octanol/air (Koa) model:  0.00376 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8109 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5748
      Log Koc:  3.760 

 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 = 2.508 (BCF = 322.4)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      473.6  hours   (19.73 days)
    Half-Life from Model Lake :       5293  hours   (220.5 days)

 Removal In Wastewater Treatment:
    Total removal:              38.43  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.98  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.114           4.29         1000       
   Water     12.9            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  5.84            1.3e+004     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement