ChemSpider 2D Image | 2-[(Cyclohexylcarbonyl)amino]-2-oxoethyl 5-nitro-2-furoate | C14H16N2O7

2-[(Cyclohexylcarbonyl)amino]-2-oxoethyl 5-nitro-2-furoate

  • Molecular FormulaC14H16N2O7
  • Average mass324.286 Da
  • Monoisotopic mass324.095764 Da
  • ChemSpider ID1617124

More details:






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

2-[(Cyclohexylcarbonyl)amino]-2-oxoethyl 5-nitro-2-furoate [ACD/IUPAC Name]
2-[(Cyclohexylcarbonyl)amino]-2-oxoethyl-5-nitro-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 5-nitro-, 2-[(cyclohexylcarbonyl)amino]-2-oxoethyl ester [ACD/Index Name]
5-Nitro-2-furoate de 2-[(cyclohexylcarbonyl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 548.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.8±3.0 kJ/mol
Flash Point: 285.3±27.3 °C
Index of Refraction: 1.548
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.43
ACD/KOC (pH 5.5): 101.03
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.43
ACD/KOC (pH 7.4): 100.96
Polar Surface Area: 131 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 237.1±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-012  (Modified Grain method)
    Subcooled liquid VP: 7.2E-010 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):  27.15
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6532.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -10.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4623
   Biowin2 (Non-Linear Model)     :   0.4937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0804
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0684
 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):  9.6E-008 Pa (7.2E-010 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.2 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1660 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.541 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  781.5
      Log Koc:  2.893 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.432E-001  L/mol-sec
  Kb Half-Life at pH 8:      32.982  days   
  Kb Half-Life at pH 7:     329.824  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.214 (BCF = 16.35)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.696E+008  hours   (3.207E+007 days)
    Half-Life from Model Lake : 8.396E+009  hours   (3.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       0.0209          11.1         1000       
   Water     16.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.132           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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