ChemSpider 2D Image | 4-Amino-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide 2-oxide | C14H15N5O3

4-Amino-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide 2-oxide

  • Molecular FormulaC14H15N5O3
  • Average mass301.301 Da
  • Monoisotopic mass301.117493 Da
  • ChemSpider ID1242985

More details:

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

1,2,5-Oxadiazole-3-carboxamide, 4-amino-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-, 2-oxide [ACD/Index Name]
2-Oxyde de 4-amino-N-[2-(2-méthyl-1H-indol-3-yl)éthyl]-1,2,5-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
4-Amino-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,2,5-oxadiazol-3-carboxamid-2-oxid [German] [ACD/IUPAC Name]
4-Amino-N-[2-(2-methyl-1H-indol-3-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide 2-oxide [ACD/IUPAC Name]
(4-amino-2-hydroxy(1,2,5-oxadiazol-3-yl))-N-[2-(2-methylindol-3-yl)ethyl]carboxamide
4-Amino-2-oxy-furazan-3-carboxylic acid [2-(2-methyl-1H-indol-3-yl)-ethyl]-amide

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

A3720/0157618 [DBID]
ZINC01429994 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 77.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.07
ACD/BCF (pH 5.5): 21.97
ACD/KOC (pH 5.5): 317.59
ACD/LogD (pH 7.4): 2.07
ACD/BCF (pH 7.4): 22.02
ACD/KOC (pH 7.4): 318.24
Polar Surface Area: 122 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 66.0±7.0 dyne/cm
Molar Volume: 194.4±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-013  (Modified Grain method)
    Subcooled liquid VP: 6.32E-011 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):  91.54
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3275e+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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.221E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6898
   Biowin2 (Non-Linear Model)     :   0.6612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1945  (months      )
   Biowin4 (Primary Survey Model) :   3.3730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1473
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8589
 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):  8.43E-009 Pa (6.32E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  356 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.6350 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1515
      Log Koc:  3.180 

 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 = 1.211 (BCF = 16.27)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.321E+011  hours   (3.467E+010 days)
    Half-Life from Model Lake : 9.078E+012  hours   (3.782E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000161        1.19         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  0.123           1.3e+004     0          
     Persistence Time: 2.34e+003 hr

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