ChemSpider 2D Image | 2-(Anilinomethyl)-1H-isoindole-1,3(2H)-dione | C15H12N2O2

2-(Anilinomethyl)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H12N2O2
  • Average mass252.268 Da
  • Monoisotopic mass252.089874 Da
  • ChemSpider ID211179

More details:






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

1H-Isoindole-1,3(2H)-dione, 2-[(phenylamino)methyl]- [ACD/Index Name]
2-(Anilinomethyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Anilinomethyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Anilinométhyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
13314-96-0 [RN]
15462-38-1 [RN]
1H-isoindole-1,3(2H)-dione, 2-[(phenylamino)methyl]
2-[(phenylamino)methyl]-1H-isoindole-1,3(2H)-dione
2-[(phenylamino)methyl]benzo[c]azoline-1,3-dione
2-Phenylaminomethyl-isoindole-1,3-dione
More...

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

A1087/0051031 [DBID]
BAS 00118012 [DBID]
MLS000031434 [DBID]
NSC49226 [DBID]
SMR000001082 [DBID]
TimTec1_000200 [DBID]
ZINC00055174 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 450.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.0±24.0 °C
Index of Refraction: 1.688
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 63.78
ACD/KOC (pH 5.5): 680.88
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 63.95
ACD/KOC (pH 7.4): 682.67
Polar Surface Area: 49 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 64.5±3.0 dyne/cm
Molar Volume: 187.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1E-007 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):  249.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.782E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -7.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5218
   Biowin2 (Non-Linear Model)     :   0.3359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5287  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3803  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0727
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0564
 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):  1.33E-005 Pa (1E-007 mm Hg)
  Log Koa (Koawin est  ): 10.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.00297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.89 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0206 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.1
      Log Koc:  2.128 

 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 = 1.071 (BCF = 11.77)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.308E+006  hours   (9.615E+004 days)
    Half-Life from Model Lake : 2.517E+007  hours   (1.049E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.0327          2.73         1000       
   Water     20              900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 1.34e+003 hr




                    

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