ChemSpider 2D Image | MFCD01034102 | C20H20N2O3

MFCD01034102

  • Molecular FormulaC20H20N2O3
  • Average mass336.384 Da
  • Monoisotopic mass336.147400 Da
  • ChemSpider ID631434

More details:

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

2H-Isoindole-2-propanamide, 1,3-dihydro-N-[2-(1-methylethyl)phenyl]-1,3-dioxo- [ACD/Index Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-isopropylphenyl)propanamid [German] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-isopropylphenyl)propanamide [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-isopropylphényl)propanamide [French] [ACD/IUPAC Name]
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(2-isopropyl-phenyl)-propionamide
MFCD01034102
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[2-(propan-2-yl)phenyl]propanamide
3-(1,3-dioxobenzo[c]azolin-2-yl)-N-[2-(methylethyl)phenyl]propanamide
3-(1,3-dioxoisoindol-2-yl)-N-(2-propan-2-ylphenyl)propanamide
303988-85-4 [RN]
More...

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

BAS 00579329 [DBID]
BIM-0032736.P001 [DBID]
CBMicro_032656 [DBID]
EU-0068772 [DBID]
ZINC00128307 [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: 543.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.4±28.2 °C
Index of Refraction: 1.628
Molar Refractivity: 95.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 384.24
ACD/KOC (pH 5.5): 2464.10
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 384.25
ACD/KOC (pH 7.4): 2464.19
Polar Surface Area: 66 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 267.7±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.06E-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):  14.97
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.731E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -12.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8522
   Biowin2 (Non-Linear Model)     :   0.8176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6838
 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):  8.08E-009 Pa (6.06E-011 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  1.79E+003 
   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 =  48.7617 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.632 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    :  765.9
      Log Koc:  2.884 

 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 = 1.733 (BCF = 54.09)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.21E+011  hours   (9.206E+009 days)
    Half-Life from Model Lake :  2.41E+012  hours   (1.004E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       0.000956        5.27         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.404           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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