ChemSpider 2D Image | 2-(3-Nitrophenyl)-2-oxoethyl 2-cyclohexene-1-carboxylate | C15H15NO5

2-(3-Nitrophenyl)-2-oxoethyl 2-cyclohexene-1-carboxylate

  • Molecular FormulaC15H15NO5
  • Average mass289.283 Da
  • Monoisotopic mass289.095032 Da
  • ChemSpider ID2157597

More details:

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

2-(3-Nitrophenyl)-2-oxoethyl 2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
2-(3-Nitrophenyl)-2-oxoethyl-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
2-Cyclohexène-1-carboxylate de 2-(3-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-Cyclohexene-1-carboxylic acid, 2-(3-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(3-nitrophenyl)-2-oxoethyl] (1S)-cyclohex-2-ene-1-carboxylate
[2-(3-nitrophenyl)-2-oxoethyl] cyclohex-2-ene-1-carboxylate
2-(3-nitrophenyl)-2-oxoethyl cyclohex-2-ene-1-carboxylate
2-(3-nitrophenyl)-2-oxoethyl cyclohex-2-enecarboxylate
2-{3-nitrophenyl}-2-oxoethyl 2-cyclohexene-1-carboxylate
329195-89-3 [RN]
More...

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

AK-918/12272297 [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: 408.0±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 167.5±29.3 °C
    Index of Refraction: 1.575
    Molar Refractivity: 74.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 114.11
    ACD/KOC (pH 5.5): 1033.32
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 114.11
    ACD/KOC (pH 7.4): 1033.32
    Polar Surface Area: 89 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 53.2±3.0 dyne/cm
    Molar Volume: 225.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    Subcooled liquid VP: 7.38E-006 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):  13.35
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.657 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4858
   Biowin2 (Non-Linear Model)     :   0.5047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5080  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2917
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4214
 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):  0.000984 Pa (7.38E-006 mm Hg)
  Log Koa (Koawin est  ): 10.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00305 
       Octanol/air (Koa) model:  0.0071 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0992 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.4576 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.055 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): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  620
      Log Koc:  2.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.837 (BCF = 6.864)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.575E+005  hours   (3.99E+004 days)
    Half-Life from Model Lake : 1.045E+007  hours   (4.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.00752         1.03         1000       
   Water     13.6            900          1000       
   Soil      86              1.8e+003     1000       
   Sediment  0.379           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement