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ChemSpider 2D Image | 4-(1-Allyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine | C12H11N5O

4-(1-Allyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC12H11N5O
  • Average mass241.249 Da
  • Monoisotopic mass241.096359 Da
  • ChemSpider ID524549

More details:






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

1,2,5-Oxadiazol-3-amine, 4-[1-(2-propen-1-yl)-1H-benzimidazol-2-yl]- [ACD/Index Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-(1-Allyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
326905-73-1 [RN]
4-(1-Allyl-1H-benzoimidazol-2-yl)-furazan-3-ylamine
4-(1-prop-2-enylbenzimidazol-2-yl)-1,2,5-oxadiazole-3-ylamine
4-[1-(prop-2-en-1-yl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
Furazan-3-amine, 4-(1-allylbenzimidazol-2-yl)-

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

A1476/0065107 [DBID]
AG-205/36953322 [DBID]
BAS 00548415 [DBID]
ZINC00051535 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 468.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.2±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 66.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.66
ACD/KOC (pH 5.5): 688.04
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.70
ACD/KOC (pH 7.4): 688.40
Polar Surface Area: 83 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 59.5±7.0 dyne/cm
Molar Volume: 167.6±7.0 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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-009  (Modified Grain method)
    Subcooled liquid VP: 2.82E-007 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):  189.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9028.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.969E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -9.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3989
   Biowin2 (Non-Linear Model)     :   0.0891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3913  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0624
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0180
 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):  3.76E-005 Pa (2.82E-007 mm Hg)
  Log Koa (Koawin est  ): 11.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0798 
       Octanol/air (Koa) model:  0.199 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.865 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.7747 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.369 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  398.4
      Log Koc:  2.600 

 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 = 1.234 (BCF = 17.15)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.298E+007  hours   (3.874E+006 days)
    Half-Life from Model Lake : 1.014E+009  hours   (4.227E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.000407        2.45         1000       
   Water     16              900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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