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Search term: MF = 'C_{16}H_{14}N_{2}O_{8}'
ChemSpider 2D Image | 2-{[1-(2-Furyl)ethyl]amino}-2-oxoethyl 6-nitro-1,3-benzodioxole-5-carboxylate | C16H14N2O8

2-{[1-(2-Furyl)ethyl]amino}-2-oxoethyl 6-nitro-1,3-benzodioxole-5-carboxylate

  • Molecular FormulaC16H14N2O8
  • Average mass362.291 Da
  • Monoisotopic mass362.075012 Da
  • ChemSpider ID17048907

More details:

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

1,3-Benzodioxole-5-carboxylic acid, 6-nitro-, 2-[[1-(2-furanyl)ethyl]amino]-2-oxoethyl ester [ACD/Index Name]
2-{[1-(2-Furyl)ethyl]amino}-2-oxoethyl 6-nitro-1,3-benzodioxole-5-carboxylate [ACD/IUPAC Name]
2-{[1-(2-Furyl)ethyl]amino}-2-oxoethyl-6-nitro-1,3-benzodioxol-5-carboxylat [German] [ACD/IUPAC Name]
6-Nitro-1,3-benzodioxole-5-carboxylate de 2-{[1-(2-furyl)éthyl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 583.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.4±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 85.0±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.34
ACD/KOC (pH 5.5): 185.25
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.34
ACD/KOC (pH 7.4): 185.25
Polar Surface Area: 133 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 61.5±3.0 dyne/cm
Molar Volume: 250.0±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-011  (Modified Grain method)
    Subcooled liquid VP: 5.99E-009 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):  29.56
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.999E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -14.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9182
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1987  (months      )
   Biowin4 (Primary Survey Model) :   3.8053  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4084
   Biowin6 (MITI Non-Linear Model):   0.0567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0356
 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):  7.99E-007 Pa (5.99E-009 mm Hg)
  Log Koa (Koawin est  ): 16.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76 
       Octanol/air (Koa) model:  2.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.5402 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.130 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.082 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.740E-001  L/mol-sec
  Kb Half-Life at pH 8:      46.098  days   
  Kb Half-Life at pH 7:       1.262  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.422)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.772E+013  hours   (1.155E+012 days)
    Half-Life from Model Lake : 3.024E+014  hours   (1.26E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       5.86e-008       2.26         1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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