ChemSpider 2D Image | MFCD06752655 | C14H19N5O2

MFCD06752655

  • Molecular FormulaC14H19N5O2
  • Average mass289.333 Da
  • Monoisotopic mass289.153870 Da
  • ChemSpider ID2413740

More details:

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

1,2,5-Oxadiazole-3-carboxamide, 4-amino-N-[2-[[(4-ethylphenyl)methyl]amino]ethyl]- [ACD/Index Name]
4-amino-N-(2-((4-ethylbenzyl)amino)ethyl)-1,2,5-oxadiazole-3-carboxamide
4-Amino-N-{2-[(4-ethylbenzyl)amino]ethyl}-1,2,5-oxadiazol-3-carboxamid [German] [ACD/IUPAC Name]
4-Amino-N-{2-[(4-ethylbenzyl)amino]ethyl}-1,2,5-oxadiazole-3-carboxamide [ACD/IUPAC Name]
4-Amino-N-{2-[(4-éthylbenzyl)amino]éthyl}-1,2,5-oxadiazole-3-carboxamide [French] [ACD/IUPAC Name]
MFCD06752655
4-Amino-furazan-3-carboxylic acid [2-(4-ethyl-benzylamino)-ethyl]-amide
4-amino-N-[2-[(4-ethylphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
880073-11-0 [RN]
RJQJZZVYHSZORJ-UHFFFAOYSA-N

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

AN-465/42767179 [DBID]
BAS 12423228 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 79.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): -0.55
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.12
    ACD/BCF (pH 7.4): 2.44
    ACD/KOC (pH 7.4): 35.04
    Polar Surface Area: 106 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 55.1±3.0 dyne/cm
    Molar Volume: 236.7±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E-010  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  129.7
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1178e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.491E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -16.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.448
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7947
   Biowin2 (Non-Linear Model)     :   0.7976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1257
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 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):  6E-006 Pa (4.5E-008 mm Hg)
  Log Koa (Koawin est  ): 18.448
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.5 
       Octanol/air (Koa) model:  6.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.5845 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.7
      Log Koc:  2.734 

 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 = 1.138 (BCF = 13.73)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.654E+014  hours   (1.939E+013 days)
    Half-Life from Model Lake : 5.077E+015  hours   (2.115E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       5.1e-010        2.48         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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