ChemSpider 2D Image | Isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-1H-1,2,3-triazole-4-carboxylate | C15H23N7O3

Isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-1H-1,2,3-triazole-4-carboxylate

  • Molecular FormulaC15H23N7O3
  • Average mass349.388 Da
  • Monoisotopic mass349.186249 Da
  • ChemSpider ID608971

More details:

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

1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(1-azépanylméthyl)-1H-1,2,3-triazole-4-carboxylate d'isopropyle [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxylic acid, 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(hexahydro-1H-azepin-1-yl)methyl]-, 1-methylethyl ester [ACD/Index Name]
1-Methylethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(hexahydro-1H-azepin-1-yl)methyl]-1H-1,2,3-triazole-4-carboxylate
312511-60-7 [RN]
Isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-1H-1,2,3-triazole-4-carboxylate [ACD/IUPAC Name]
Isopropyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(azepan-1-ylmethyl)-1H-1,2,3-triazole-4-carboxylate
Isopropyl-1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1-azepanylmethyl)-1H-1,2,3-triazol-4-carboxylat [German] [ACD/IUPAC Name]
1-(4-aminofurazan-3-yl)-5-(azepan-1-ylmethyl)triazole-4-carboxylic acid isopropyl ester
1-(4-Amino-furazan-3-yl)-5-azepan-1-ylmethyl-1H-[1,2,3]triazole-4-carboxylic acid isopropyl ester
methylethyl 1-(4-amino(1,2,5-oxadiazol-3-yl))-5-(azaperhydroepinylmethyl)-1,2,3-triazole-4-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1948/0081835 [DBID]
ChemDiv1_023565 [DBID]
MLS000089739 [DBID]
SMR000024357 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 544.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.4±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 89.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.02
ACD/LogD (pH 5.5): -0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.97
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 48.34
Polar Surface Area: 125 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 234.3±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.56E-010  (Modified Grain method)
    Subcooled liquid VP: 7.57E-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):  5024
       log Kow used: 1.29 (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:
       Aliphatic Amines
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.748E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -16.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3164
   Biowin2 (Non-Linear Model)     :   0.1189
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1775  (months      )
   Biowin4 (Primary Survey Model) :   3.1762  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2133
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3971
 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):  1.01E-005 Pa (7.57E-008 mm Hg)
  Log Koa (Koawin est  ): 17.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.297 
       Octanol/air (Koa) model:  2.03E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.915 
       Mackay model           :  0.96 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.2450 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.175 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4089
      Log Koc:  3.612 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.838E-002  L/mol-sec
  Kb Half-Life at pH 8:     282.672  days   
  Kb Half-Life at pH 7:       7.739  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.294 (BCF = 1.969)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.897E+015  hours   (7.903E+013 days)
    Half-Life from Model Lake : 2.069E+016  hours   (8.621E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       9.56e-011       2.35         1000       
   Water     38.8            1.44e+003    1000       
   Soil      61.1            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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