ChemSpider 2D Image | (1R,2S,6R,7S)-4-(2,6-Dioxo-3-piperidinyl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane-3,5-dione | C13H14N2O5

(1R,2S,6R,7S)-4-(2,6-Dioxo-3-piperidinyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

  • Molecular FormulaC13H14N2O5
  • Average mass278.261 Da
  • Monoisotopic mass278.090271 Da
  • ChemSpider ID146137
  • defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,2S,6R,7S)-4-(2,6-Dioxo-3-piperidinyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decan-3,5-dion [German] [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-(2,6-Dioxo-3-piperidinyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane-3,5-dione [ACD/IUPAC Name]
(1R,2S,6R,7S)-4-(2,6-Dioxo-3-pipéridinyl)-10-oxa-4-azatricyclo[5.2.1.02,6]décane-3,5-dione [French] [ACD/IUPAC Name]
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)hexahydro-, (3aR,4S,7R,7aS)- [ACD/Index Name]
14166-29-1 [RN]
2-(7-Oxabicyclo(2.2.1)heptane-2-exo,3-exo-dicarboximido)glutarimide
3-(1,4-endo-Oxocyclohexane-2,3-exo,exo-dicarboximido)piperidine-2,6-dione
4,7-Epoxy-1H-isoindole-1,3(2H)-dione, 2-(2,6-dioxo-3-piperidinyl)-3a,4,5,6,7,7a-hexahydro-, (3aα,4β,7β,7aα)-
K 2604; (3A,4β,7β,7A)-2-(2,6-DIOXO-PIPERIDIN-3-YL)-3A,4,5,6,7,7A-HEXAHYDRO-4,7-EPOXY-1H-ISOINDOLE-1,3(2H)-DIONE

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

K 2604 [DBID]
K-2604 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 585.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.5±3.0 kJ/mol
Flash Point: 308.2±30.1 °C
Index of Refraction: 1.604
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.89
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.01
ACD/LogD (pH 7.4): -0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.00
Polar Surface Area: 93 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 183.7±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) =  -2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-011 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):  2.323e+005
       log Kow used: -2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.168E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.88  (KowWin est)
  Log Kaw used:  -17.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.178
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2677
   Biowin2 (Non-Linear Model)     :   0.0125
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2960
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 14.178
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.9358 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  505.7
      Log Koc:  2.704 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -2.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.564E+015  hours   (1.902E+014 days)
    Half-Life from Model Lake : 4.979E+016  hours   (2.074E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.64e-007       2.65         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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