ChemSpider 2D Image | 2-Methyl-3-[5-(2-nitrovinyl)-2-furyl]benzoate | C14H10NO5

2-Methyl-3-[5-(2-nitrovinyl)-2-furyl]benzoate

  • Molecular FormulaC14H10NO5
  • Average mass272.233 Da
  • Monoisotopic mass272.056458 Da
  • ChemSpider ID3857481

  • Charge - Charge

More details:

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

2-Methyl-3-[5-(2-nitrovinyl)-2-furyl]benzoat [German] [ACD/IUPAC Name]
2-Methyl-3-[5-(2-nitrovinyl)-2-furyl]benzoate [ACD/IUPAC Name]
2-Méthyl-3-[5-(2-nitrovinyl)-2-furyl]benzoate [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-3-[5-(2-nitroethenyl)-2-furanyl]-, ion(1-) [ACD/Index Name]

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

Density:
Boiling Point: 476.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.1±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 4.65
ACD/KOC (pH 5.5): 34.09
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.67
Polar Surface Area: 99 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-008  (Modified Grain method)
    Subcooled liquid VP: 8.18E-007 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):  14.09
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.597 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -9.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.8936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3711
   Biowin6 (MITI Non-Linear Model):   0.1243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1057
 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):  0.000109 Pa (8.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0275 
       Octanol/air (Koa) model:  1.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.498 
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.5602 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  81.0802 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.613 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.583 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.210000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    10.914 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     5.457 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.593 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1925
      Log Koc:  3.284 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.638E+008  hours   (6.823E+006 days)
    Half-Life from Model Lake : 1.786E+009  hours   (7.444E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.000105        3.19         1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

Click to predict properties on the Chemicalize site


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