ChemSpider 2D Image | N-(4-Chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxamide | C19H17ClN2O4

N-(4-Chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxamide

  • Molecular FormulaC19H17ClN2O4
  • Average mass372.802 Da
  • Monoisotopic mass372.087677 Da
  • ChemSpider ID1491011

More details:






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

1H-Isoindole-5-carboxamide, N-(4-chlorophenyl)-2,3-dihydro-2-(3-methoxypropyl)-1,3-dioxo- [ACD/Index Name]
N-(4-Chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolinecarboxamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-2-(3-méthoxypropyl)-1,3-dioxo-5-isoindolinecarboxamide [French] [ACD/IUPAC Name]
N-(4-Chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindoline-5-carboxamide
N-(4-Chlorphenyl)-2-(3-methoxypropyl)-1,3-dioxo-5-isoindolincarboxamid [German] [ACD/IUPAC Name]
2-(3-Methoxy-propyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid (4-chloro-phenyl)-amide
356090-30-7 [RN]
C19H17ClN2O4
N-(4-chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
N-(4-chlorophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

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

ZINC02335649 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 478.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 242.9±27.3 °C
Index of Refraction: 1.640
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.00
ACD/KOC (pH 5.5): 966.93
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 103.99
ACD/KOC (pH 7.4): 966.90
Polar Surface Area: 76 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 270.4±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-014  (Modified Grain method)
    Subcooled liquid VP: 1.25E-011 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):  10.61
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0177 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.073E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -14.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2504
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1058  (months      )
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0565
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0609
 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):  1.67E-009 Pa (1.25E-011 mm Hg)
  Log Koa (Koawin est  ): 17.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E+003 
       Octanol/air (Koa) model:  9.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8767 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.578 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    :  510.7
      Log Koc:  2.708 

 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 = 1.669 (BCF = 46.71)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+013  hours   (6.054E+011 days)
    Half-Life from Model Lake : 1.585E+014  hours   (6.605E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       5.34e-005       7.15         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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