ChemSpider 2D Image | 2-(3-nitropyridin-2-ylamino)ethanol | C7H9N3O3

2-(3-nitropyridin-2-ylamino)ethanol

  • Molecular FormulaC7H9N3O3
  • Average mass183.165 Da
  • Monoisotopic mass183.064392 Da
  • ChemSpider ID4235667

More details:

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

2-(3-nitropyridin-2-ylamino)ethanol
2-[(3-Nitro-2-pyridinyl)amino]ethanol [ACD/IUPAC Name]
2-[(3-Nitro-2-pyridinyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(3-Nitro-2-pyridinyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(3-NITROPYRIDIN-2-YL)AMINO]ETHAN-1-OL
2-[(3-nitropyridin-2-yl)amino]ethanol
50798-38-4 [RN]
ethanol, 2-[(3-nitro-2-pyridinyl)amino]- [ACD/Index Name]
2-((3-nitropyridin-2-yl)amino)ethanol
2-({3-nitro-2-pyridinyl}amino)ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-079/11125004 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 388.2±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 188.6±25.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.06
    ACD/KOC (pH 5.5): 94.88
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.06
    ACD/KOC (pH 7.4): 94.95
    Polar Surface Area: 91 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 71.7±3.0 dyne/cm
    Molar Volume: 128.0±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-006  (Modified Grain method)
    Subcooled liquid VP: 1.34E-005 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):  1.993e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -12.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1257
   Biowin2 (Non-Linear Model)     :   0.0107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4357  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0731
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8837
 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):  0.00179 Pa (1.34E-005 mm Hg)
  Log Koa (Koawin est  ): 12.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0572 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8566 E-12 cm3/molecule-sec
      Half-Life =     0.675 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.46E+010  hours   (1.442E+009 days)
    Half-Life from Model Lake : 3.775E+011  hours   (1.573E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.33e-007       16.2         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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