ChemSpider 2D Image | N''-[(5-Ethoxy-1,3-oxazol-2-yl)carbonyl]carbonohydrazonic diamide | C7H11N5O3

N''-[(5-Ethoxy-1,3-oxazol-2-yl)carbonyl]carbonohydrazonic diamide

  • Molecular FormulaC7H11N5O3
  • Average mass213.194 Da
  • Monoisotopic mass213.086182 Da
  • ChemSpider ID3490590

More details:

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

2-Oxazolecarboxylic acid, 5-ethoxy-, 2-(diaminomethylene)hydrazide [ACD/Index Name]
Diamide N''-[(5-éthoxy-1,3-oxazol-2-yl)carbonyl]carbonohydrazonique [French] [ACD/IUPAC Name]
N''-[(5-Ethoxy-1,3-oxazol-2-yl)carbonyl]carbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-[(5-Ethoxy-1,3-oxazol-2-yl)carbonyl]carbonohydrazonic diamide [ACD/IUPAC Name]
2-(5-ethoxyoxazole-2-carbonyl)hydrazinecarboximidamide
2-Oxazolecarboxylic acid, 5-ethoxy-, 2-(aminoiminomethyl)hydrazide (9CI)
2-Oxazolecarboxylicacid,5-ethoxy-,2-(aminoiminomethyl)hydrazide(9CI)
398996-54-8 [RN]
5-Ethoxy-oxazole-2-carboxylic acid diaminomethylene-hydrazide
F0828-0068
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03893344 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.647
    Molar Refractivity: 48.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: -0.77
    ACD/LogD (pH 5.5): -1.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.71
    Polar Surface Area: 129 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 64.8±7.0 dyne/cm
    Molar Volume: 133.9±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) =  -2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-007  (Modified Grain method)
    Subcooled liquid VP: 7.58E-006 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):  3.393e+005
       log Kow used: -2.66 (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
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.66  (KowWin est)
  Log Kaw used:  -18.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7780
   Biowin2 (Non-Linear Model)     :   0.9029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3312
   Biowin6 (MITI Non-Linear Model):   0.1497
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8651
 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):  0.00101 Pa (7.58E-006 mm Hg)
  Log Koa (Koawin est  ): 15.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00297 
       Octanol/air (Koa) model:  2.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0968 
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1608 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.5
      Log Koc:  2.323 

 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: -2.66 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+017  hours   (5.54E+015 days)
    Half-Life from Model Lake :  1.45E+018  hours   (6.043E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.02e-013       1.77         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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