ChemSpider 2D Image | SMCC | C16H18N2O6

SMCC

  • Molecular FormulaC16H18N2O6
  • Average mass334.324 Da
  • Monoisotopic mass334.116486 Da
  • ChemSpider ID111419

More details:

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

1-[(4-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrol-2,5-dion [German] [ACD/IUPAC Name]
1-[(4-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-[(4-{[(2,5-Dioxo-1-pyrrolidinyl)oxy]carbonyl}cyclohexyl)méthyl]-1H-pyrrole-2,5-dione [French] [ACD/IUPAC Name]
1-[(4-{[(2,5-Dioxopyrrolidin-1-yl)oxy]carbonyl}cyclohexyl)methyl]-1H-pyrrole-2,5-dione
1H-Pyrrole-2,5-dione, 1-((4-(((2,5-dioxo-1-pyrrolidinyl)oxy)carbonyl)cyclohexyl)methyl)-
1H-pyrrole-2,5-dione, 1-[[4-[[(2,5-dioxo-1-pyrrolidinyl)oxy]carbonyl]cyclohexyl]methyl]- [ACD/Index Name]
2,5-Dioxopyrrolidin-1-yl 4-((2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl)cyclohexanecarboxylate
2,5-dioxopyrrolidin-1-yl 4-[(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methyl]cyclohexane-1-carboxylate
64987-85-5 [RN]
MFCD00009634 [MDL number]
More...

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

63181_FLUKA [DBID]
CCRIS 4693 [DBID]
M5525_SIGMA [DBID]
NSC344483 [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: 501.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.2±27.9 °C
Index of Refraction: 1.598
Molar Refractivity: 80.0±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.92
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.92
Polar Surface Area: 101 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 234.3±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1.86E-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):  552.4
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.002E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -16.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5884
   Biowin2 (Non-Linear Model)     :   0.1495
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0775
   Biowin6 (MITI Non-Linear Model):   0.0042
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0738
 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):  2.48E-009 Pa (1.86E-011 mm Hg)
  Log Koa (Koawin est  ): 16.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.21E+003 
       Octanol/air (Koa) model:  4.08E+003 
   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 =  50.6352 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.535 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  5838
      Log Koc:  3.766 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.287E+003  L/mol-sec
  Kb Half-Life at pH 8:       8.975  minutes
  Kb Half-Life at pH 7:       1.496  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+015  hours   (4.695E+013 days)
    Half-Life from Model Lake : 1.229E+016  hours   (5.122E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.19e-006       4.91         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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