ChemSpider 2D Image | 2-Oxiranylmethyl 5-nitro-2-furoate | C8H7NO6

2-Oxiranylmethyl 5-nitro-2-furoate

  • Molecular FormulaC8H7NO6
  • Average mass213.144 Da
  • Monoisotopic mass213.027344 Da
  • ChemSpider ID2299774

More details:






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

(±)-Oxiranylmethyl 5-nitro-2-furancarboxylate
2-Furancarboxylic acid, 5-nitro-, oxiranylmethyl ester [ACD/Index Name]
2-Furancarboxylic acid, 5-nitro-, oxiranylmethyl ester, (±)-
2-Oxiranylmethyl 5-nitro-2-furoate [ACD/IUPAC Name]
2-Oxiranylmethyl-5-nitro-2-furoat [German] [ACD/IUPAC Name]
5-Nitro-2-furoate de 2-oxiranylméthyle [French] [ACD/IUPAC Name]
129423-12-7 [RN]
145386-10-3 [RN]
2,3-epoxypropyl-5-nitrofuran-2-carboxylate

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

RB 88706 [DBID]
RB-88706 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 370.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 177.8±22.3 °C
Index of Refraction: 1.556
Molar Refractivity: 45.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.61
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 51.32
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.72
ACD/KOC (pH 7.4): 51.32
Polar Surface Area: 98 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 61.7±3.0 dyne/cm
Molar Volume: 142.3±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00024  (Modified Grain method)
    Subcooled liquid VP: 0.00131 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):  8323
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.087E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -7.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1679
   Biowin2 (Non-Linear Model)     :   0.1328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6901  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3337
   Biowin6 (MITI Non-Linear Model):   0.0514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2912
 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):  0.175 Pa (0.00131 mm Hg)
  Log Koa (Koawin est  ): 8.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.72E-005 
       Octanol/air (Koa) model:  4.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00062 
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  0.0033 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.4803 E-12 cm3/molecule-sec
      Half-Life =     3.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.91
      Log Koc:  1.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.155E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.221  days   
  Kb Half-Life at pH 7:       1.019  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.214E-004  L/mol-sec
  Ka Half-Life at pH 7:     992.160  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.888E+006  hours   (1.203E+005 days)
    Half-Life from Model Lake :  3.15E+007  hours   (1.313E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00408         73.8         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr




                    

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