ChemSpider 2D Image | 2-[(4-Methoxy-phenylamino)-methyl]-3a,4,7,7a-tetrahydro-isoindole-1,3-dione | C16H18N2O3

2-[(4-Methoxy-phenylamino)-methyl]-3a,4,7,7a-tetrahydro-isoindole-1,3-dione

  • Molecular FormulaC16H18N2O3
  • Average mass286.326 Da
  • Monoisotopic mass286.131744 Da
  • ChemSpider ID2368299

More details:

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

1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[[(4-methoxyphenyl)amino]methyl]- [ACD/Index Name]
2-(((4-Methoxyphenyl)amino)methyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
2-({[4-(methyloxy)phenyl]amino}methyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
2-[(4-Methoxy-phenylamino)-methyl]-3a,4,7,7a-tetrahydro-isoindole-1,3-dione
2-{[(4-Methoxyphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[(4-Methoxyphenyl)amino]methyl}-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[(4-Méthoxyphényl)amino]méthyl}-3a,4,7,7a-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
93019-69-3 [RN]
1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-[[(4-methoxyphenyl)amino]methyl]
2-([(4-Methoxyphenyl)amino]methyl)-3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00655961 [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: 536.5±50.0 °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: 278.3±30.1 °C
    Index of Refraction: 1.612
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.35
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 10.98
    ACD/KOC (pH 5.5): 191.88
    ACD/LogD (pH 7.4): 1.69
    ACD/BCF (pH 7.4): 11.29
    ACD/KOC (pH 7.4): 197.30
    Polar Surface Area: 59 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 227.0±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.87E-008 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):  977.3
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  848.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.151E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -8.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5094
   Biowin2 (Non-Linear Model)     :   0.3283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0573
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0072
 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):  6.49E-006 Pa (4.87E-008 mm Hg)
  Log Koa (Koawin est  ): 9.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.9616 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.797 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  572.1
      Log Koc:  2.757 

 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 = 0.362 (BCF = 2.304)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.393E+007  hours   (5.806E+005 days)
    Half-Life from Model Lake :  1.52E+008  hours   (6.334E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.0152          0.738        1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 957 hr

    Click to predict properties on the Chemicalize site


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