ChemSpider 2D Image | 4-Benzylamino-3-nitropyridine | C12H11N3O2

4-Benzylamino-3-nitropyridine

  • Molecular FormulaC12H11N3O2
  • Average mass229.235 Da
  • Monoisotopic mass229.085129 Da
  • ChemSpider ID3338236

More details:

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

100306-70-5 [RN]
4-(Benzylamino)-3-nitropyridine
4-Benzylamino-3-nitropyridine
4-Pyridinamine, 3-nitro-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-3-nitro-4-pyridinamin [German] [ACD/IUPAC Name]
N-Benzyl-3-nitro-4-pyridinamine [ACD/IUPAC Name]
N-Benzyl-3-nitro-4-pyridinamine [French] [ACD/IUPAC Name]
N-Benzyl-3-nitropyridin-4-amin
N-Benzyl-3-nitropyridin-4-amine
(3-nitro(4-pyridyl))benzylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 397.8±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.4±25.1 °C
    Index of Refraction: 1.667
    Molar Refractivity: 65.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.31
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 120.67
    ACD/KOC (pH 5.5): 1062.04
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.06
    ACD/KOC (pH 7.4): 1109.50
    Polar Surface Area: 71 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 60.9±3.0 dyne/cm
    Molar Volume: 174.7±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) =  -0.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-013  (Modified Grain method)
    Subcooled liquid VP: 3.37E-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):  8.775e+004
       log Kow used: -0.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20570 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.597E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.54  (KowWin est)
  Log Kaw used:  -19.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3777
   Biowin2 (Non-Linear Model)     :   0.1185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3632  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1632
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2090
 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):  4.49E-009 Pa (3.37E-011 mm Hg)
  Log Koa (Koawin est  ): 19.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  668 
       Octanol/air (Koa) model:  3.59E+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 =  15.2619 E-12 cm3/molecule-sec
      Half-Life =     0.701 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.410 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    :  1.318E+004
      Log Koc:  4.120 

 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: -0.54 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+018  hours   (7.68E+016 days)
    Half-Life from Model Lake : 2.011E+019  hours   (8.378E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.63e-010       16.8         1000       
   Water     46.3            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

    Click to predict properties on the Chemicalize site


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