ChemSpider 2D Image | Cyanomethyl 5-nitro-2-furoate | C7H4N2O5

Cyanomethyl 5-nitro-2-furoate

  • Molecular FormulaC7H4N2O5
  • Average mass196.117 Da
  • Monoisotopic mass196.012024 Da
  • ChemSpider ID1749130

More details:

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

2-Furancarboxylic acid, 5-nitro-, cyanomethyl ester [ACD/Index Name]
5-Nitro-2-furoate de cyanométhyle [French] [ACD/IUPAC Name]
946-34-9 [RN]
Cyanmethyl-5-nitro-2-furoat [German] [ACD/IUPAC Name]
Cyanomethyl 5-nitro-2-furancarboxylate
Cyanomethyl 5-nitro-2-furoate [ACD/IUPAC Name]

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

ZINC03222855 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 425.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 211.3±25.9 °C
Index of Refraction: 1.541
Molar Refractivity: 41.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.55
ACD/KOC (pH 5.5): 47.62
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.62
Polar Surface Area: 109 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 131.9±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) =  -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00518  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.532e+004
       log Kow used: -0.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.725E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.21  (KowWin est)
  Log Kaw used:  -4.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8303
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6540  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4223
   Biowin6 (MITI Non-Linear Model):   0.1007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6290
 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):  0.691 Pa (0.00518 mm Hg)
  Log Koa (Koawin est  ): 4.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-006 
       Octanol/air (Koa) model:  9.86E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000157 
       Mackay model           :  0.000347 
       Octanol/air (Koa) model:  7.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4279 E-12 cm3/molecule-sec
      Half-Life =     7.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    89.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.26
      Log Koc:  1.495 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.424E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.550  hours  
  Kb Half-Life at pH 7:       1.479  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2188  hours   (91.16 days)
    Half-Life from Model Lake : 2.399E+004  hours   (999.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.55            180          1000       
   Water     50.1            900          1000       
   Soil      47.2            1.8e+003     1000       
   Sediment  0.0968          8.1e+003     0          
     Persistence Time: 703 hr

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