ChemSpider 2D Image | MFCD00225489 | C14H11NO6

MFCD00225489

  • Molecular FormulaC14H11NO6
  • Average mass289.240 Da
  • Monoisotopic mass289.058624 Da
  • ChemSpider ID4277806

More details:

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

(2-Nitrophényl)acétate de 4-méthyl-3,5-dioxo-1-cyclopentén-1-yle [French] [ACD/IUPAC Name]
(2-NITRO-PHENYL)-ACETIC ACID 4-METHYL-3,5-DIOXO-CYCLOPENT-1-ENYL ESTER
299419-88-8 [RN]
4-Methyl-3,5-dioxo-1-cyclopenten-1-yl (2-nitrophenyl)acetate [ACD/IUPAC Name]
4-Methyl-3,5-dioxo-1-cyclopenten-1-yl-(2-nitrophenyl)acetat [German] [ACD/IUPAC Name]
4-Methyl-3,5-dioxocyclopent-1-en-1-yl (2-nitrophenyl)acetate
Benzeneacetic acid, 2-nitro-, 4-methyl-3,5-dioxo-1-cyclopenten-1-yl ester [ACD/Index Name]
MFCD00225489
3-methyl-2,4-dioxocyclopent-1(5)-enyl 2-(2-nitrophenyl)acetate
4-Methyl-3,5-dioxocyclopent-1-en-1-yl 2-(2-nitrophenyl)acetate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 471.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 213.6±30.7 °C
Index of Refraction: 1.593
Molar Refractivity: 69.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.06
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 8.96
ACD/KOC (pH 5.5): 165.99
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.02
ACD/KOC (pH 7.4): 55.90
Polar Surface Area: 106 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 205.2±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-008  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  7.716
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.697E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -11.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5473
   Biowin2 (Non-Linear Model)     :   0.5358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4108  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2395
   Biowin6 (MITI Non-Linear Model):   0.0210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6071
 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):  0.000191 Pa (1.43E-006 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  67.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.362 
       Mackay model           :  0.557 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.3115 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.775 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): 0.46 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.16
      Log Koc:  1.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.628E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.527  days   
  Kb Half-Life at pH 7:     305.269  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.891 (BCF = 77.88)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.787E+009  hours   (1.995E+008 days)
    Half-Life from Model Lake : 5.222E+010  hours   (2.176E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.73e-006       3.47         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.631           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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