Found 22 results

Search term: MF = 'C_{5}H_{2}N_{2}O_{3}'
ChemSpider 2D Image | 5-Nitro-2-furonitrile | C5H2N2O3

5-Nitro-2-furonitrile

  • Molecular FormulaC5H2N2O3
  • Average mass138.081 Da
  • Monoisotopic mass138.006546 Da
  • ChemSpider ID85608

More details:

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

2-Furancarbonitrile, 5-nitro- [ACD/Index Name]
59-82-5 [RN]
5-Nitro-2-furancarbonitrile
5-Nitro-2-furonitril [German] [ACD/IUPAC Name]
5-Nitro-2-furonitrile [ACD/IUPAC Name]
5-Nitro-2-furonitrile [French] [ACD/IUPAC Name]
5-nitrofuran-2-carbonitrile
1-BOC-2,2-DIMETHYL-PIPERAZINE
5-nitro-2-cyanofuran
5-Nitro-2-furonitrile|5-Nitrofuran-2-carbonitrile
More...

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

E63B56V8YA [DBID]
NSC6451 [DBID]
ZINC00156982 [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: 234.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.1±3.0 kJ/mol
Flash Point: 95.7±23.2 °C
Index of Refraction: 1.545
Molar Refractivity: 29.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.14
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.61
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.61
Polar Surface Area: 83 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 62.5±5.0 dyne/cm
Molar Volume: 94.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0126  (Modified Grain method)
    Subcooled liquid VP: 0.0275 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):  4515
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3072.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.070E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -5.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.807
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6838
   Biowin2 (Non-Linear Model)     :   0.9602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6421  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2018
   Biowin6 (MITI Non-Linear Model):   0.0326
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4312
 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):  3.67 Pa (0.0275 mm Hg)
  Log Koa (Koawin est  ): 5.807
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E-007 
       Octanol/air (Koa) model:  1.57E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.96E-005 
       Mackay model           :  6.55E-005 
       Octanol/air (Koa) model:  1.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6626 E-12 cm3/molecule-sec
      Half-Life =    16.143 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.75E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.37
      Log Koc:  1.788 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3357  hours   (139.9 days)
    Half-Life from Model Lake : 3.672E+004  hours   (1530 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.89            387          1000       
   Water     45.9            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0928          8.1e+003     0          
     Persistence Time: 810 hr

Click to predict properties on the Chemicalize site


Advertisement