ChemSpider 2D Image | 4-aminobenzofurazan | C6H5N3O

4-aminobenzofurazan

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID508121

More details:






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

2,1,3-Benzoxadiazol-4-amin [German] [ACD/IUPAC Name]
2,1,3-Benzoxadiazol-4-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
2,1,3-BENZOXADIAZOL-4-AMINE [ACD/Index Name] [ACD/IUPAC Name]
4-aminobenzofurazan
Benzofurazan-4-amine
"2,1,3-BENZOXADIAZOL-4-AMINE"
"2,1,3-BENZOXADIAZOL-4-AMINE"|"2,1,3-BENZOXADIAZOL-4-AMINE"
[767-63-5]
2,1,3-benzoxadiazol-4-ylamine
2,1,3-benzoxadiazol-7-amine
More...

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

AG-205/25005652 [DBID]
MFCD00168448 [DBID]
SDCCGMLS-0065891.P001 [DBID]
ZERO/005219 [DBID]
ZINC00158119 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 290.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 129.4±25.1 °C
Index of Refraction: 1.702
Molar Refractivity: 36.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.17
ACD/KOC (pH 5.5): 60.62
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 60.63
Polar Surface Area: 65 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 74.4±3.0 dyne/cm
Molar Volume: 95.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00126  (Modified Grain method)
    Subcooled liquid VP: 0.00538 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):  2641
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.483E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -6.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1771
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2720
 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):  0.717 Pa (0.00538 mm Hg)
  Log Koa (Koawin est  ): 8.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18E-006 
       Octanol/air (Koa) model:  5.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000151 
       Mackay model           :  0.000334 
       Octanol/air (Koa) model:  0.00442 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000243 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.5
      Log Koc:  2.252 

 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 = 0.672 (BCF = 4.695)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.042E+005  hours   (4343 days)
    Half-Life from Model Lake : 1.137E+006  hours   (4.738E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0696          1.28         1000       
   Water     29.5            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 520 hr




                    

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