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Search term: MF = 'C_{14}H_{13}N_{3}O_{2}'
ChemSpider 2D Image | 2-(5-Nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline | C14H13N3O2

2-(5-Nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC14H13N3O2
  • Average mass255.272 Da
  • Monoisotopic mass255.100784 Da
  • ChemSpider ID2125261

More details:

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

2-(5-Nitro-2-pyridinyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-(5-Nitro-2-pyridinyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-(5-Nitro-2-pyridinyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-(5-Nitropyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
416885-42-2 [RN]
Isoquinoline, 1,2,3,4-tetrahydro-2-(5-nitro-2-pyridinyl)- [ACD/Index Name]
DS-18966
MFCD01309003

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 467.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.9±3.0 kJ/mol
    Flash Point: 236.5±28.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 71.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.37
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 261.53
    ACD/KOC (pH 5.5): 1870.35
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 261.85
    ACD/KOC (pH 7.4): 1872.59
    Polar Surface Area: 62 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 59.2±3.0 dyne/cm
    Molar Volume: 196.6±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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.1E-014  (Modified Grain method)
    Subcooled liquid VP: 7.31E-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):  2589
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.340E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -18.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.786
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3204
   Biowin2 (Non-Linear Model)     :   0.0196
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0890  (months      )
   Biowin4 (Primary Survey Model) :   3.1027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2120
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9526
 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):  9.75E-010 Pa (7.31E-012 mm Hg)
  Log Koa (Koawin est  ): 19.786
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.08E+003 
       Octanol/air (Koa) model:  1.5E+007 
   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 =  32.3675 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.965 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    :  3.233E+004
      Log Koc:  4.510 

 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 = 0.135 (BCF = 1.364)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.949E+017  hours   (8.119E+015 days)
    Half-Life from Model Lake : 2.126E+018  hours   (8.858E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.44e-009       7.93         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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