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Search term: MF = 'C_{8}H_{6}ClN_{3}O_{2}'
ChemSpider 2D Image | 6-Chloro-2-(methylamino)-3-nitrobenzonitrile | C8H6ClN3O2

6-Chloro-2-(methylamino)-3-nitrobenzonitrile

  • Molecular FormulaC8H6ClN3O2
  • Average mass211.605 Da
  • Monoisotopic mass211.014847 Da
  • ChemSpider ID9393143

More details:

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

333458-39-2 [RN]
6-Chlor-2-(methylamino)-3-nitrobenzolcarbonitril
6-Chlor-2-(methylamino)-3-nitrobenzonitril [German] [ACD/IUPAC Name]
6-Chloro-2-(methylamino)-3-nitrobenzonitrile [ACD/IUPAC Name]
6-Chloro-2-(méthylamino)-3-nitrobenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 6-chloro-2-(methylamino)-3-nitro- [ACD/Index Name]
6-Chloro-2-(methylamino)-3-nitrobenzenecarbonitrile
6-chloro-2-methylamino-3-nitrobenzonitrile
6-chloro-2-methylamino-3-nitro-benzonitrile
95%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 381.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.0±3.0 kJ/mol
    Flash Point: 184.7±27.9 °C
    Index of Refraction: 1.602
    Molar Refractivity: 50.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.89
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.43
    ACD/KOC (pH 5.5): 797.26
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.43
    ACD/KOC (pH 7.4): 797.26
    Polar Surface Area: 82 Å2
    Polarizability: 20.0±0.5 10-24cm3
    Surface Tension: 62.5±5.0 dyne/cm
    Molar Volume: 147.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000217 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):  90.88
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.476E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2326
   Biowin2 (Non-Linear Model)     :   0.1439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1380  (months      )
   Biowin4 (Primary Survey Model) :   3.0951  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1680
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3285
 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):  0.0289 Pa (0.000217 mm Hg)
  Log Koa (Koawin est  ): 9.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  0.00134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00373 
       Mackay model           :  0.00823 
       Octanol/air (Koa) model:  0.0968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9270 E-12 cm3/molecule-sec
      Half-Life =     5.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.62
      Log Koc:  1.884 

 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 = 1.426 (BCF = 26.65)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.301E+005  hours   (1.375E+004 days)
    Half-Life from Model Lake : 3.601E+006  hours   (1.501E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.0137          133          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.178           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

    Click to predict properties on the Chemicalize site


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