ChemSpider 2D Image | 2-[{7-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(methyl)amino]ethanol | C21H24N6O6

2-[{7-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(methyl)amino]ethanol

  • Molecular FormulaC21H24N6O6
  • Average mass456.452 Da
  • Monoisotopic mass456.175720 Da
  • ChemSpider ID5049374

More details:

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

2-[{7-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(methyl)amino]ethanol [ACD/IUPAC Name]
2-[{7-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(methyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[{7-[4-(1,3-Benzodioxol-5-ylméthyl)-1-pipérazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(méthyl)amino]éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[7-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl]methylamino]- [ACD/Index Name]

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

ChemDiv1_017263 [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: 685.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.5±3.0 kJ/mol
Flash Point: 368.2±34.3 °C
Index of Refraction: 1.693
Molar Refractivity: 118.7±0.3 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 6.57
ACD/KOC (pH 5.5): 107.48
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.07
ACD/KOC (pH 7.4): 230.04
Polar Surface Area: 133 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 77.7±3.0 dyne/cm
Molar Volume: 309.4±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  613.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-016  (Modified Grain method)
    Subcooled liquid VP: 5.64E-014 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):  112.9
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1297e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.916E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -17.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9266
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3991  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3268  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6498
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9020
 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):  7.52E-012 Pa (5.64E-014 mm Hg)
  Log Koa (Koawin est  ): 19.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E+005 
       Octanol/air (Koa) model:  1.94E+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 = 523.1219 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.721 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  265.6
      Log Koc:  2.424 

 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 = 0.532 (BCF = 3.408)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+016  hours   (6.103E+014 days)
    Half-Life from Model Lake : 1.598E+017  hours   (6.658E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       7.54e-006       0.419        1000       
   Water     13.3            4.32e+003    1000       
   Soil      86.6            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 4.47e+003 hr

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