ChemSpider 2D Image | (6-Chloro-2-pyridinyl)methyl nitrate | C6H5ClN2O3

(6-Chloro-2-pyridinyl)methyl nitrate

  • Molecular FormulaC6H5ClN2O3
  • Average mass188.568 Da
  • Monoisotopic mass187.998871 Da
  • ChemSpider ID128965

More details:






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

(6-Chlor-2-pyridinyl)methylnitrat [German] [ACD/IUPAC Name]
(6-Chloro-2-pyridinyl)methyl nitrate [ACD/IUPAC Name]
2-Pyridinemethanol, 6-chloro-, nitrate (ester) [ACD/Index Name]
Nitrate de (6-chloro-2-pyridinyl)méthyle [French] [ACD/IUPAC Name]
(6-Chloropyridin-2-yl)methyl nitrate
6-chloro-2-pyridylmethyl nitrate
90500-72-4 [RN]
CPMN
MFCD28050011

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

FK-803 [DBID]
FR-46171 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 288.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 128.5±24.6 °C
Index of Refraction: 1.558
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.48
ACD/KOC (pH 5.5): 420.36
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.48
ACD/KOC (pH 7.4): 420.36
Polar Surface Area: 68 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 130.1±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00794  (Modified Grain method)
    Subcooled liquid VP: 0.0159 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):  1145
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3229.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -4.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3208
   Biowin2 (Non-Linear Model)     :   0.0348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3916  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0928
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7813
 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):  2.12 Pa (0.0159 mm Hg)
  Log Koa (Koawin est  ): 6.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-006 
       Octanol/air (Koa) model:  5.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.11E-005 
       Mackay model           :  0.000113 
       Octanol/air (Koa) model:  4.07E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0441 E-12 cm3/molecule-sec
      Half-Life =    10.244 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  167.3
      Log Koc:  2.223 

 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 = 0.778 (BCF = 6.005)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      821.8  hours   (34.24 days)
    Half-Life from Model Lake :       9080  hours   (378.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.54            246          1000       
   Water     30.5            900          1000       
   Soil      66.8            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 890 hr




                    

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