ChemSpider 2D Image | 2-[{7-[4-(3-Methoxyphenyl)-1-piperazinyl]-4-nitro-2,1,3-benzoxadiazol-5-yl}(methyl)amino]ethanol | C20H24N6O5

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

  • Molecular FormulaC20H24N6O5
  • Average mass428.442 Da
  • Monoisotopic mass428.180817 Da
  • ChemSpider ID3611031

More details:

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

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 675.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.2±3.0 kJ/mol
Flash Point: 362.5±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.36
ACD/KOC (pH 5.5): 571.97
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 55.05
ACD/KOC (pH 7.4): 613.11
Polar Surface Area: 124 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 69.4±3.0 dyne/cm
Molar Volume: 308.2±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-015  (Modified Grain method)
    Subcooled liquid VP: 4.95E-013 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):  0.4568
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.88E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.098E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -16.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0866
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4202  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4638  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4286
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3561
 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):  6.6E-011 Pa (4.95E-013 mm Hg)
  Log Koa (Koawin est  ): 20.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+004 
       Octanol/air (Koa) model:  1.42E+008 
   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 = 375.4898 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.510 Min
   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    :  2152
      Log Koc:  3.333 

 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 = 1.940 (BCF = 87.12)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.538E+015  hours   (6.408E+013 days)
    Half-Life from Model Lake : 1.678E+016  hours   (6.991E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       3.92e-006       0.684        1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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