ChemSpider 2D Image | 2-Chloro-4-methyl-5-nitropyridine | C6H5ClN2O2

2-Chloro-4-methyl-5-nitropyridine

  • Molecular FormulaC6H5ClN2O2
  • Average mass172.569 Da
  • Monoisotopic mass172.003952 Da
  • ChemSpider ID306293

More details:

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

23056-33-9 [RN]
2-Chlor-4-methyl-5-nitropyridin [German] [ACD/IUPAC Name]
2-Chloro-4-Methyl-5-Nitro pyridine
2-Chloro-4-methyl-5-nitropyridine [ACD/IUPAC Name]
2-Chloro-4-méthyl-5-nitropyridine [French] [ACD/IUPAC Name]
Pyridine, 2-chloro-4-methyl-5-nitro- [ACD/Index Name]
1227580-90-6 [RN]
2-Chlor-4-methyl-5-nirtopyridin
2-Chloro-4-methyl-5-nitro-pyridine
2-Chloro-4-methyl-5-nitropyridine|2-Chloro-5-nitro-4-picoline
More...

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

MFCD00010688 [DBID]
290122_ALDRICH [DBID]
CCRIS 4693 [DBID]
NSC402978 [DBID]
TL806186 [DBID]
TPC-PY010 [DBID]
ZINC01595322 [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: 237.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 120.9±25.9 °C
Index of Refraction: 1.576
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.17
ACD/KOC (pH 5.5): 195.86
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.17
ACD/KOC (pH 7.4): 195.86
Polar Surface Area: 59 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 122.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00462  (Modified Grain method)
    Subcooled liquid VP: 0.0137 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):  687.8
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3762.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -4.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0780
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1526  (months      )
   Biowin4 (Primary Survey Model) :   3.2378  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0417
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2982
 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):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 6.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.69E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  2.15E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2209 E-12 cm3/molecule-sec
      Half-Life =    48.415 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 0.697 (BCF = 4.975)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      535.5  hours   (22.31 days)
    Half-Life from Model Lake :       5951  hours   (248 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.74            1.16e+003    1000       
   Water     33.5            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement