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Search term: [N+](=O)([O-])C1=C(C#N)C=CC=C1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 2-Nitrobenzonitrile | C7H4N2O2

2-Nitrobenzonitrile

  • Molecular FormulaC7H4N2O2
  • Average mass148.119 Da
  • Monoisotopic mass148.027283 Da
  • ChemSpider ID11428

More details:






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

1-Cyano-2-nitrobenzene
210-301-0 [EINECS]
2-Nitrobenzonitril [German] [ACD/IUPAC Name]
2-Nitrobenzonitrile [ACD/IUPAC Name]
2-Nitrobenzonitrile [French] [ACD/IUPAC Name]
612-24-8 [RN]
Benzonitrile, 2-nitro- [ACD/Index Name]
o-Nitrobenzonitrile
WNR BCN [WLN]
(o-Nitrophenyl)acetonitrile
More...

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

73060_FLUKA [DBID]
AI3-16688 [DBID]
CCRIS 2326 [DBID]
CCRIS 4693 [DBID]
NSC 1994 [DBID]
NSC1994 [DBID]
ZINC00164603 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30240]
    • Safety:

      20/21/22 Novochemy [NC-30240]
      20/21/36/37/39 Novochemy [NC-30240]
      24/25 Alfa Aesar A10941
      28-36/37-45 Alfa Aesar A10941
      6.1 Alfa Aesar A10941
      Danger Alfa Aesar A10941
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A10941
      GHS07; GHS09 Novochemy [NC-30240]
      H300-H311 Alfa Aesar A10941
      H332; H403 Novochemy [NC-30240]
      P280h-P309-P310-P302+P352 Alfa Aesar A10941
      P332+P313; P305+P351+P338 Novochemy [NC-30240]
      R52/53 Novochemy [NC-30240]
      Toxic SynQuest 4655-1-Z3, 57645
      Warning Novochemy [NC-30240]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 303.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.4±3.0 kJ/mol
Flash Point: 137.6±23.2 °C
Index of Refraction: 1.580
Molar Refractivity: 37.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.50
ACD/KOC (pH 5.5): 117.87
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.50
ACD/KOC (pH 7.4): 117.87
Polar Surface Area: 70 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 112.3±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-010  (Modified Grain method)
    Subcooled liquid VP: 6.91E-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):  2.181e+005
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1045.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.215E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -14.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7872  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3637
   Biowin6 (MITI Non-Linear Model):   0.3079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  9.21E-007 Pa (6.91E-009 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0736 E-12 cm3/molecule-sec
      Half-Life =   145.312 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.69
      Log Koc:  1.917 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.259E+013  hours   (5.245E+011 days)
    Half-Life from Model Lake : 1.373E+014  hours   (5.722E+012 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       2.17e-007       3.49e+003    1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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