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ChemSpider 2D Image | Nitroferroin | C12H7N3O2

Nitroferroin

  • Molecular FormulaC12H7N3O2
  • Average mass225.203 Da
  • Monoisotopic mass225.053833 Da
  • ChemSpider ID65626

More details:

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

1,10-Phenanthroline, 5-nitro- [ACD/Index Name]
224-097-6 [EINECS]
4199-88-6 [RN]
5-Nitro-1,10-phenanthrolin [German] [ACD/IUPAC Name]
5-Nitro-1,10-phenanthroline [ACD/IUPAC Name]
5-Nitro-1,10-phénanthroline [French] [ACD/IUPAC Name]
MFCD00004981 [MDL number]
Nitroferroin
1,4-Butane sultone
224-097-6MFCD00004981
More...

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

CCRIS 4693 [DBID]
E4 [DBID]
NSC 4263 [DBID]
NSC4263 [DBID]
ZINC00057716 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 444.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 222.3±24.6 °C
Index of Refraction: 1.768
Molar Refractivity: 64.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.42
ACD/KOC (pH 5.5): 490.20
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.80
ACD/KOC (pH 7.4): 494.93
Polar Surface Area: 72 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 156.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 4.03E-012 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):  2958
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.043E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -20.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6399
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6993  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0874
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2696
 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):  5.37E-010 Pa (4.03E-012 mm Hg)
  Log Koa (Koawin est  ): 20.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+003 
       Octanol/air (Koa) model:  5.08E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.4276 E-12 cm3/molecule-sec
      Half-Life =    25.014 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.05E+005
      Log Koc:  5.021 

 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: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.173E+018  hours   (3.822E+017 days)
    Half-Life from Model Lake : 1.001E+020  hours   (4.17E+018 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       4.65e-010       600          1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

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