ChemSpider 2D Image | 2-{[4-Nitro-7-(1-piperidinyl)-2,1,3-benzoxadiazol-5-yl]amino}ethanol | C13H17N5O4

2-{[4-Nitro-7-(1-piperidinyl)-2,1,3-benzoxadiazol-5-yl]amino}ethanol

  • Molecular FormulaC13H17N5O4
  • Average mass307.305 Da
  • Monoisotopic mass307.128052 Da
  • ChemSpider ID2119102

More details:

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

2-{[4-Nitro-7-(1-piperidinyl)-2,1,3-benzoxadiazol-5-yl]amino}ethanol [ACD/IUPAC Name]
2-{[4-Nitro-7-(1-piperidinyl)-2,1,3-benzoxadiazol-5-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[4-Nitro-7-(1-pipéridinyl)-2,1,3-benzoxadiazol-5-yl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[4-nitro-7-(1-piperidinyl)-2,1,3-benzoxadiazol-5-yl]amino]- [ACD/Index Name]
2-(4-Nitro-7-piperidin-1-yl-benzo[1,2,5]oxadiazol-5-ylamino)-ethanol
2-[(4-nitro-7-piperidin-1-yl-2,1,3-benzoxadiazol-5-yl)amino]ethanol
2-{[4-nitro-7-(piperidin-1-yl)-2,1,3-benzoxadiazol-5-yl]amino}ethanol
332163-87-8 [RN]
AC1MDSTH
AGN-PC-0KLZP3
More...

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

AG-690/12618167 [DBID]
BAS 01237132 [DBID]
ZINC04179537 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 580.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 304.7±32.9 °C
    Index of Refraction: 1.682
    Molar Refractivity: 79.7±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 33.33
    ACD/KOC (pH 5.5): 428.19
    ACD/LogD (pH 7.4): 2.31
    ACD/BCF (pH 7.4): 33.33
    ACD/KOC (pH 7.4): 428.19
    Polar Surface Area: 120 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 81.8±3.0 dyne/cm
    Molar Volume: 210.4±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 1.3E-009 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):  17.29
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14424 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.85E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.373E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -13.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0159
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1207  (months      )
   Biowin4 (Primary Survey Model) :   3.0291  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2654
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2414
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 16.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  1.19E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.9352 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  683.3
      Log Koc:  2.835 

 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 = 1.182 (BCF = 15.22)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.85E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+012  hours   (4.342E+010 days)
    Half-Life from Model Lake : 1.137E+013  hours   (4.736E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       4.36e-006       2.49         1000       
   Water     9.66            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

    Click to predict properties on the Chemicalize site


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