ChemSpider 2D Image | N-(Adamantan-1-ylmethyl)-3-nitro-2-pyridinamine | C16H21N3O2

N-(Adamantan-1-ylmethyl)-3-nitro-2-pyridinamine

  • Molecular FormulaC16H21N3O2
  • Average mass287.357 Da
  • Monoisotopic mass287.163391 Da
  • ChemSpider ID4459453

More details:

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

2-Pyridinamine, 3-nitro-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)- [ACD/Index Name]
728036-25-7 [RN]
N-(Adamantan-1-ylmethyl)-3-nitro-2-pyridinamin [German] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-3-nitro-2-pyridinamine [ACD/IUPAC Name]
N-(Adamantan-1-ylméthyl)-3-nitro-2-pyridinamine [French] [ACD/IUPAC Name]
N-(Adamantan-1-ylmethyl)-3-nitropyridin-2-amine
N-[(adamantan-1-yl)methyl]-3-nitropyridin-2-amine
(adamantanylmethyl)(3-nitro(2-pyridyl))amine
2-pyridinamine, 3-nitro-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)
3-nitro-N-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)pyridin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3880/0164904 [DBID]
BAS 13090780 [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: 441.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.8±3.0 kJ/mol
    Flash Point: 220.6±24.6 °C
    Index of Refraction: 1.639
    Molar Refractivity: 80.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.60
    ACD/BCF (pH 5.5): 1844.74
    ACD/KOC (pH 5.5): 7570.85
    ACD/LogD (pH 7.4): 4.60
    ACD/BCF (pH 7.4): 1847.84
    ACD/KOC (pH 7.4): 7583.56
    Polar Surface Area: 71 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 62.0±3.0 dyne/cm
    Molar Volume: 224.2±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-014  (Modified Grain method)
    Subcooled liquid VP: 4.15E-012 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):  171.1
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.657E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -18.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0380
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0007  (months      )
   Biowin4 (Primary Survey Model) :   3.1511  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0488
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4346
 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):  5.53E-010 Pa (4.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E+003 
       Octanol/air (Koa) model:  1.23E+008 
   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 =  31.7232 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.046 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    :  1.291E+005
      Log Koc:  5.111 

 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 = 1.034 (BCF = 10.82)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+017  hours   (4.762E+015 days)
    Half-Life from Model Lake : 1.247E+018  hours   (5.195E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       1.87e-008       8.09         1000       
   Water     18.3            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  0.102           1.3e+004     0          
     Persistence Time: 2.14e+003 hr

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