ChemSpider 2D Image | 2-[(2-Chloro-4-nitrophenoxy)methyl]pyridine | C12H9ClN2O3

2-[(2-Chloro-4-nitrophenoxy)methyl]pyridine

  • Molecular FormulaC12H9ClN2O3
  • Average mass264.664 Da
  • Monoisotopic mass264.030182 Da
  • ChemSpider ID11096729

More details:

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

13576817 [Beilstein]
179687-79-7 [RN]
2-[(2-Chlor-4-nitrophenoxy)methyl]pyridin [German] [ACD/IUPAC Name]
2-[(2-Chloro-4-nitrophenoxy)methyl]pyridine [ACD/IUPAC Name]
2-[(2-Chloro-4-nitrophénoxy)méthyl]pyridine [French] [ACD/IUPAC Name]
Pyridine, 2-[(2-chloro-4-nitrophenoxy)methyl]- [ACD/Index Name]
T6NJ B1OR BG DNW [WLN]
[179687-79-7] [RN]
2-(2-CHLORO-4-NITROPHENOXYMETHYL)PYRIDINE
2-[2(2-CHLORO-4-NITROPHENOXY)METHYL]PYRIDINE
More...
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203067]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203067]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 414.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.2±3.0 kJ/mol
Flash Point: 204.6±25.9 °C
Index of Refraction: 1.618
Molar Refractivity: 67.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.49
ACD/KOC (pH 5.5): 1006.98
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.57
ACD/KOC (pH 7.4): 1016.80
Polar Surface Area: 68 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 191.2±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-011 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):  7.179e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  404.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.697E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -17.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4160
   Biowin2 (Non-Linear Model)     :   0.1025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1332  (months      )
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0822
   Biowin6 (MITI Non-Linear Model):   0.0285
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1398
 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):  2.36E-009 Pa (1.77E-011 mm Hg)
  Log Koa (Koawin est  ): 18.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E+003 
       Octanol/air (Koa) model:  1.6E+006 
   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 =   7.9591 E-12 cm3/molecule-sec
      Half-Life =     1.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.126 Hrs
   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    :  6464
      Log Koc:  3.811 

 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: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.509E+016  hours   (1.462E+015 days)
    Half-Life from Model Lake : 3.827E+017  hours   (1.595E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22e-008       32.3         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0933          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

Click to predict properties on the Chemicalize site


Advertisement