ChemSpider 2D Image | 5-Methyl-2-(4-pyridin-4-ylmethyl-phenyl)-hexahydro-isoindole-1,3-dione | C21H22N2O2

5-Methyl-2-(4-pyridin-4-ylmethyl-phenyl)-hexahydro-isoindole-1,3-dione

  • Molecular FormulaC21H22N2O2
  • Average mass334.412 Da
  • Monoisotopic mass334.168121 Da
  • ChemSpider ID2198809

More details:

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

1H-Isoindole-1,3(2H)-dione, hexahydro-5-methyl-2-[4-(4-pyridinylmethyl)phenyl]- [ACD/Index Name]
5-Methyl-2-(4-pyridin-4-ylmethyl-phenyl)-hexahydro-isoindole-1,3-dione
5-Methyl-2-[4-(4-pyridinylmethyl)phenyl]hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-Methyl-2-[4-(4-pyridinylmethyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-Méthyl-2-[4-(4-pyridinylméthyl)phényl]hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
345951-41-9 [RN]
5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
5-methyl-2-[4-(pyridin-4-ylmethyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione

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

BAS 04383269 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 579.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.3±26.8 °C
Index of Refraction: 1.592
Molar Refractivity: 95.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 46.71
ACD/KOC (pH 5.5): 408.10
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.58
ACD/KOC (pH 7.4): 1105.98
Polar Surface Area: 50 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 281.5±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-011  (Modified Grain method)
    Subcooled liquid VP: 2.46E-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):  415.9
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5662 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.555E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4884
   Biowin2 (Non-Linear Model)     :   0.0573
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1711  (months      )
   Biowin4 (Primary Survey Model) :   3.2780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2093
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2707
 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):  3.28E-007 Pa (2.46E-009 mm Hg)
  Log Koa (Koawin est  ): 11.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.15 
       Octanol/air (Koa) model:  0.222 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3907 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.724E+004
      Log Koc:  4.674 

 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 = 1.614 (BCF = 41.14)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.865E+007  hours   (1.611E+006 days)
    Half-Life from Model Lake : 4.217E+008  hours   (1.757E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0487          6.52         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.31            1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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