ChemSpider 2D Image | MFCD09867578 | C11H16N2O4

MFCD09867578

  • Molecular FormulaC11H16N2O4
  • Average mass240.256 Da
  • Monoisotopic mass240.111008 Da
  • ChemSpider ID209010

More details:

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

2,3-Diazabicyclo[2.2.1]hept-5-ène-2,3-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
2,3-Diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, diethyl ester [ACD/Index Name]
Diethyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate [ACD/IUPAC Name]
Diethyl-2,3-diazabicyclo[2.2.1]hept-5-en-2,3-dicarboxylat [German] [ACD/IUPAC Name]
MFCD09867578
14011-60-0 [RN]
16503-53-0 [RN]
2,3-DIETHYL 2,3-DIAZABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE
DIETHYL-2,3-DIAZABICYCLO[2,2,1]HEPT-5-ENE-2,3-DICARBOXYLATE
DIETHYL-2,3-DIAZABICYCLO[2.2.1]HEPT-5-ENE-2,3-DICARBOXYLATE

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

NSC44163 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 305.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 138.7±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): 0.80
ACD/BCF (pH 5.5): 2.39
ACD/KOC (pH 5.5): 64.87
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 64.87
Polar Surface Area: 59 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 188.9±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  292.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00296 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):  517.8
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3656.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.390
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6332
   Biowin2 (Non-Linear Model)     :   0.4006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6682  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1540
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5408
 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):  0.395 Pa (0.00296 mm Hg)
  Log Koa (Koawin est  ): 8.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-006 
       Octanol/air (Koa) model:  6.03E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000274 
       Mackay model           :  0.000608 
       Octanol/air (Koa) model:  0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.3406 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.487 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  475.8
      Log Koc:  2.677 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.017E-018  L/mol-sec
  Kb Half-Life at pH 8: 2.161E+016  years  
  Kb Half-Life at pH 7: 2.161E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.845 (BCF = 6.996)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.897E+004  hours   (3707 days)
    Half-Life from Model Lake : 9.708E+005  hours   (4.045E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  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       0.0352          0.94         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 970 hr

Click to predict properties on the Chemicalize site


Advertisement