ChemSpider 2D Image | 2-[4-(piperidine-1-carbonyl)phenyl]-hexahydroisoindole-1,3-dione | C20H24N2O3

2-[4-(piperidine-1-carbonyl)phenyl]-hexahydroisoindole-1,3-dione

  • Molecular FormulaC20H24N2O3
  • Average mass340.416 Da
  • Monoisotopic mass340.178680 Da
  • ChemSpider ID3804149

More details:

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

1H-Isoindole-1,3(2H)-dione, hexahydro-2-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
2-[4-(1-Piperidinylcarbonyl)phenyl]hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(1-Piperidinylcarbonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-(1-Pipéridinylcarbonyl)phényl]hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-(piperidine-1-carbonyl)phenyl]-hexahydroisoindole-1,3-dione
2-[4-(piperidine-1-carbonyl)phenyl]-octahydro-1H-isoindole-1,3-dione
2-(4-(piperidine-1-carbonyl)phenyl)hexahydro-1H-isoindole-1,3(2H)-dione
2-[4-(piperidin-1-ylcarbonyl)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
2-[4-(piperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
2-[4-(Piperidine-1-carbonyl)-phenyl]-hexahydro-isoindole-1,3-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12943305 [DBID]
MLS000700418 [DBID]
SMR000227034 [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: 613.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.0±3.0 kJ/mol
Flash Point: 295.2±19.1 °C
Index of Refraction: 1.596
Molar Refractivity: 93.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 110.02
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 110.02
Polar Surface Area: 58 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 274.0±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-010 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):  294
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.129E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -10.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.7039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3927  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0613
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1147
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 12.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  0.685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.6991 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1753
      Log Koc:  3.244 

 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 = 0.546 (BCF = 3.512)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.96E+009  hours   (1.233E+008 days)
    Half-Life from Model Lake : 3.229E+010  hours   (1.345E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.00897         4.23         1000       
   Water     30.8            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.21e+003 hr

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