ChemSpider 2D Image | MFCD01024788 | C22H22ClNO4

MFCD01024788

  • Molecular FormulaC22H22ClNO4
  • Average mass399.867 Da
  • Monoisotopic mass399.123749 Da
  • ChemSpider ID1370103

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(2-chlorophenyl)-2,3-dihydro-1,3-dioxo-, heptyl ester [ACD/Index Name]
2-(2-Chlorophényl)-1,3-dioxo-5-isoindolinecarboxylate d'heptyle [French] [ACD/IUPAC Name]
Heptyl 2-(2-chlorophenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Heptyl 2-(2-chlorophenyl)-1,3-dioxoisoindoline-5-carboxylate
Heptyl-2-(2-chlorphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
MFCD01024788
2-(2-Chloro-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid heptyl ester
2-(2-CL-PH)-1,3-DIOXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID HEPTYL ESTER
351994-85-9 [RN]
AC1LWEM4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/11239017 [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: 547.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.7±3.0 kJ/mol
    Flash Point: 285.0±32.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 106.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 6.16
    ACD/LogD (pH 5.5): 6.34
    ACD/BCF (pH 5.5): 38403.95
    ACD/KOC (pH 5.5): 66539.51
    ACD/LogD (pH 7.4): 6.34
    ACD/BCF (pH 7.4): 38403.95
    ACD/KOC (pH 7.4): 66539.51
    Polar Surface Area: 64 Å2
    Polarizability: 42.2±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 315.6±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  0.1338
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.953E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6574
   Biowin2 (Non-Linear Model)     :   0.7752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5474  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2268
   Biowin6 (MITI Non-Linear Model):   0.0338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3037
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 12.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  0.561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6739 E-12 cm3/molecule-sec
      Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2175
      Log Koc:  3.337 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.924E-001  L/mol-sec
  Kb Half-Life at pH 8:       8.083  days   
  Kb Half-Life at pH 7:      80.832  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.231 (BCF = 1704)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.484E+005  hours   (3.535E+004 days)
    Half-Life from Model Lake : 9.255E+006  hours   (3.856E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.244           20.3         1000       
   Water     9.1             900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  26.4            8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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