ChemSpider 2D Image | MFCD01024781 | C20H18ClNO4

MFCD01024781

  • Molecular FormulaC20H18ClNO4
  • Average mass371.814 Da
  • Monoisotopic mass371.092438 Da
  • ChemSpider ID852455

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(3-chloro-4-methylphenyl)-2,3-dihydro-1,3-dioxo-, 2-methylpropyl ester [ACD/Index Name]
2-(3-Chloro-4-méthylphényl)-1,3-dioxo-5-isoindolinecarboxylate d'isobutyle [French] [ACD/IUPAC Name]
Isobutyl 2-(3-chloro-4-methylphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Isobutyl 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindoline-5-carboxylate
Isobutyl-2-(3-chlor-4-methylphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
MFCD01024781
2-(3-Chloro-4-methyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid isobutyl ester
2-methylpropyl 2-(3-chloro-4-methylphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL479214/

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

BAS 00526401 [DBID]
EU-0011608 [DBID]
ZINC00629983 [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: 536.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.1±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 97.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1326.28
ACD/KOC (pH 5.5): 5981.10
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1326.28
ACD/KOC (pH 7.4): 5981.10
Polar Surface Area: 64 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 282.8±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  0.7462
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6170
   Biowin2 (Non-Linear Model)     :   0.5914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2362  (months      )
   Biowin4 (Primary Survey Model) :   3.3064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6377
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 12.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  0.249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.952 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6444 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  470.6
      Log Koc:  2.673 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.375E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.583  days   
  Kb Half-Life at pH 7:     125.829  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.714 (BCF = 517.8)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+006  hours   (7.248E+004 days)
    Half-Life from Model Lake : 1.898E+007  hours   (7.907E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              52.30  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.80  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       0.17            16.4         1000       
   Water     9.89            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  8.29            1.3e+004     0          
     Persistence Time: 2.28e+003 hr

Click to predict properties on the Chemicalize site


Advertisement