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Search term: FTARNHBLAKDKDS-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 7-CHLORO-4-NITRO-5-PIPERIDINO-2,1,3-BENZOXADIAZOLE | C11H11ClN4O3

7-CHLORO-4-NITRO-5-PIPERIDINO-2,1,3-BENZOXADIAZOLE

  • Molecular FormulaC11H11ClN4O3
  • Average mass282.683 Da
  • Monoisotopic mass282.051971 Da
  • ChemSpider ID2017466

More details:

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

2,1,3-Benzoxadiazole, 7-chloro-4-nitro-5-(1-piperidinyl)- [ACD/Index Name]
257932-07-3 [RN]
7-Chlor-4-nitro-5-(1-piperidinyl)-2,1,3-benzoxadiazol [German] [ACD/IUPAC Name]
7-Chloro-4-nitro-5-(1-piperidinyl)-2,1,3-benzoxadiazole [ACD/IUPAC Name]
7-Chloro-4-nitro-5-(1-pipéridinyl)-2,1,3-benzoxadiazole [French] [ACD/IUPAC Name]
7-chloro-4-nitro-5-(piperidin-1-yl)-2,1,3-benzoxadiazole
7-CHLORO-4-NITRO-5-PIPERIDINO-2,1,3-BENZOXADIAZOLE
[257932-07-3] [RN]
2,1,3-BENZOXADIAZOLE,7-CHLORO-4-NITRO-5-(1-PIPERIDINYL)-
7-Chloro-4-nitro-5-(piperidin-1-yl)benzo[c][1,2,5]oxadiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04277188 [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: 455.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.5±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 205.18
    ACD/KOC (pH 5.5): 1572.65
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 205.18
    ACD/KOC (pH 7.4): 1572.65
    Polar Surface Area: 88 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 70.0±3.0 dyne/cm
    Molar Volume: 188.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E-007  (Modified Grain method)
    Subcooled liquid VP: 7.19E-006 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):  2.948
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -6.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0798
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   2.8782  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2883
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5506
 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):  0.000959 Pa (7.19E-006 mm Hg)
  Log Koa (Koawin est  ): 10.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00313 
       Octanol/air (Koa) model:  0.00246 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3371 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4574
      Log Koc:  3.660 

 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 = 2.302 (BCF = 200.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.074E+004  hours   (2114 days)
    Half-Life from Model Lake : 5.537E+005  hours   (2.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0679          8.46         1000       
   Water     10.2            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  2.39            1.3e+004     0          
     Persistence Time: 2.35e+003 hr

    Click to predict properties on the Chemicalize site


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