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ChemSpider 2D Image | 5-Nitro-2-picoline | C6H6N2O2

5-Nitro-2-picoline

  • Molecular FormulaC6H6N2O2
  • Average mass138.124 Da
  • Monoisotopic mass138.042923 Da
  • ChemSpider ID2073444

More details:






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

2-Methyl-5-nitropyridin [German] [ACD/IUPAC Name]
2-Methyl-5-nitropyridine [ACD/IUPAC Name]
2-Méthyl-5-nitropyridine [French] [ACD/IUPAC Name]
5-Nitro-2-picoline
Pyridine, 2-methyl-5-nitro- [ACD/Index Name]
[21203-68-9]
2-(dihydroxymethyl)-2,5-dihydrofuran-2,5-diol
21203-68-9 [RN]
'21203-68-9
2-Methyl-5-Nitro Pyridine
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 237.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 97.2±21.8 °C
Index of Refraction: 1.558
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 99.16
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.32
ACD/KOC (pH 7.4): 99.18
Polar Surface Area: 59 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 110.8±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-009  (Modified Grain method)
    Subcooled liquid VP: 5.31E-008 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):  6.411e+005
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7972e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.283E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -15.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5814
   Biowin2 (Non-Linear Model)     :   0.4930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3216
   Biowin6 (MITI Non-Linear Model):   0.2634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3814
 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):  7.08E-006 Pa (5.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.424 
       Octanol/air (Koa) model:  66.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.939 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3425 E-12 cm3/molecule-sec
      Half-Life =    31.228 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.2
      Log Koc:  2.345 

 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: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.134E+013  hours   (3.389E+012 days)
    Half-Life from Model Lake : 8.874E+014  hours   (3.697E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.49e-009       750          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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