ChemSpider 2D Image | 5-Chloro-2-[2-oxo-2-(1-piperidinyl)ethyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione | C15H19ClN2O3

5-Chloro-2-[2-oxo-2-(1-piperidinyl)ethyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC15H19ClN2O3
  • Average mass310.776 Da
  • Monoisotopic mass310.108429 Da
  • ChemSpider ID2143375

More details:

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

1H-Isoindole-1,3(2H)-dione, 5-chloro-3a,4,7,7a-tetrahydro-2-[2-oxo-2-(1-piperidinyl)ethyl]- [ACD/Index Name]
5-Chlor-2-[2-oxo-2-(1-piperidinyl)ethyl]-3a,4,7,7a-tetrahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
5-Chloro-2-[2-oxo-2-(1-piperidinyl)ethyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
5-Chloro-2-[2-oxo-2-(1-pipéridinyl)éthyl]-3a,4,7,7a-tétrahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
22931-30-2 [RN]
5-chloro-2-(2-oxo-2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
5-chloro-2-(2-oxo-2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
5-chloro-2-[2-oxo-2-(piperidin-1-yl)ethyl]-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
UKIBRGYLLJURKC-UHFFFAOYSA-N

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

AG-690/09295048 [DBID]
BAS 00334199 [DBID]
EU-0009003 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 555.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.4±30.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 78.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.94
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.23
    ACD/KOC (pH 5.5): 220.98
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.23
    ACD/KOC (pH 7.4): 220.98
    Polar Surface Area: 58 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 229.4±5.0 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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  344.2
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5207.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.639E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6984
   Biowin2 (Non-Linear Model)     :   0.3622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2850  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5042  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1339
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5552
 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):  2.05E-006 Pa (1.54E-008 mm Hg)
  Log Koa (Koawin est  ): 12.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46 
       Octanol/air (Koa) model:  0.455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9996 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.057306 E-17 cm3/molecule-sec
      Half-Life =     1.084 Days (at 7E11 mol/cm3)
      Half-Life =     26.013 Hrs
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9676
      Log Koc:  3.986 

 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 = 0.643 (BCF = 4.393)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  7.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.422E+009  hours   (5.924E+007 days)
    Half-Life from Model Lake : 1.551E+010  hours   (6.462E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.000633        2.82         1000       
   Water     28.1            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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