ChemSpider 2D Image | Ethyl N-(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexen-1-yl)glycinate | C12H18N2O5

Ethyl N-(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexen-1-yl)glycinate

  • Molecular FormulaC12H18N2O5
  • Average mass270.282 Da
  • Monoisotopic mass270.121582 Da
  • ChemSpider ID2115352

More details:






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

Ethyl N-(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexen-1-yl)glycinate [ACD/IUPAC Name]
Ethyl-N-(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexen-1-yl)glycinat [German] [ACD/IUPAC Name]
Glycine, N-(5,5-dimethyl-2-nitro-3-oxo-1-cyclohexen-1-yl)-, ethyl ester [ACD/Index Name]
N-(5,5-Diméthyl-2-nitro-3-oxo-1-cyclohexén-1-yl)glycinate d'éthyle [French] [ACD/IUPAC Name]

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

BIM-0016481.P001 [DBID]
CBMicro_016427 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.1±3.0 kJ/mol
Flash Point: 179.7±27.9 °C
Index of Refraction: 1.514
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.05
ACD/KOC (pH 5.5): 194.32
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.05
ACD/KOC (pH 7.4): 194.32
Polar Surface Area: 101 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 221.7±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-005 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):  5415
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68912 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.136E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -10.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7698
   Biowin2 (Non-Linear Model)     :   0.8988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5319  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6099
   Biowin6 (MITI Non-Linear Model):   0.3792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0323
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 11.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  0.0832 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.869 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.7094 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.571 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.113750 E-17 cm3/molecule-sec
      Half-Life =    10.075 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.34
      Log Koc:  1.847 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.548E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.182  days   
  Kb Half-Life at pH 7:      51.818  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.332 (BCF = 2.148)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.092E+008  hours   (2.538E+007 days)
    Half-Life from Model Lake : 6.646E+009  hours   (2.769E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       1.96e-005       3.1          1000       
   Water     35.8            900          1000       
   Soil      64.1            1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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