ChemSpider 2D Image | 2,2'-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazole-4,5-diyl]di(2-propanol) | C10H16N6O3

2,2'-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazole-4,5-diyl]di(2-propanol)

  • Molecular FormulaC10H16N6O3
  • Average mass268.272 Da
  • Monoisotopic mass268.128387 Da
  • ChemSpider ID1157091

More details:

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

1H-1,2,3-Triazole-4,5-dimethanol, 1-(4-amino-1,2,5-oxadiazol-3-yl)-α,α,α',α'-tetramethyl- [ACD/Index Name]
2,2'-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazol-4,5-diyl]di(2-propanol) [German] [ACD/IUPAC Name]
2,2'-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazole-4,5-diyl]di(2-propanol) [ACD/IUPAC Name]
2,2'-[1-(4-Amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazole-4,5-diyl]di(2-propanol) [French] [ACD/IUPAC Name]
2,2'-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1{H}-1,2,3-triazole-4,5-diyl]dipropan-2-ol
2,2'-[1-(4-amino-1,2,5-oxadiazol-3-yl)-1H-1,2,3-triazole-4,5-diyl]dipropan-2-ol
2-[1-(4-amino(1,2,5-oxadiazol-3-yl))-4-(1-hydroxy-isopropyl)-1,2,3-triazol-5-y l]propan-2-ol
2-[1-(4-amino(1,2,5-oxadiazol-3-yl))-4-(1-hydroxy-isopropyl)-1,2,3-triazol-5-yl]propan-2-ol
2-[1-(4-amino-1,2,5-oxadiazol-3-yl)-4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-5-yl]-2-propanol
2-[3-(4-Amino-furazan-3-yl)-5-(1-hydroxy-1-methyl-ethyl)-3H-[1,2,3]triazol-4-yl]-propan-2-ol
More...

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

ZERO/003055 [DBID]
ZINC01238591 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 529.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 274.3±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 65.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.61
ACD/LogD (pH 7.4): -1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.61
Polar Surface Area: 136 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 171.4±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) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.11E-008 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):  1964
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.033E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -16.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0182
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0471  (months      )
   Biowin4 (Primary Survey Model) :   3.0454  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1068
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4285
 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):  1.48E-006 Pa (1.11E-008 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03 
       Octanol/air (Koa) model:  7.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4472 E-12 cm3/molecule-sec
      Half-Life =     1.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+015  hours   (1.165E+014 days)
    Half-Life from Model Lake :  3.05E+016  hours   (1.271E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.9e-010        39.8         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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