ChemSpider 2D Image | 2-{[7-(Diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol | C12H17N5O4

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

  • Molecular FormulaC12H17N5O4
  • Average mass295.294 Da
  • Monoisotopic mass295.128052 Da
  • ChemSpider ID2381530

More details:

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

2-{[7-(Diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol [ACD/IUPAC Name]
2-{[7-(Diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethanol [German] [ACD/IUPAC Name]
2-{[7-(Diéthylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]- [ACD/Index Name]
2-(7-Diethylamino-4-nitro-benzo[1,2,5]oxadiazol-5-ylamino)-ethanol
2-[[7-(diethylamino)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol
491615-10-2 [RN]

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

BAS 01237176 [DBID]
ZINC04311998 [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: 533.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 276.2±32.9 °C
    Index of Refraction: 1.674
    Molar Refractivity: 78.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 2.19
    ACD/BCF (pH 5.5): 26.98
    ACD/KOC (pH 5.5): 368.07
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 26.98
    ACD/KOC (pH 7.4): 368.07
    Polar Surface Area: 120 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 70.5±3.0 dyne/cm
    Molar Volume: 209.1±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  42.78
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -13.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0216
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1472  (months      )
   Biowin4 (Primary Survey Model) :   3.0464  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2286
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7485
 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):  8.2E-007 Pa (6.15E-009 mm Hg)
  Log Koa (Koawin est  ): 16.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66 
       Octanol/air (Koa) model:  2.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.0350 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.351 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  333.5
      Log Koc:  2.523 

 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 = 0.891 (BCF = 7.776)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+011  hours   (2.495E+010 days)
    Half-Life from Model Lake : 6.533E+012  hours   (2.722E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.99  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.88  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       1.6e-006        2.7          1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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