ChemSpider 2D Image | N-(5-Ethyl-1,2-oxazol-3-yl)imidodicarbonimidic diamide | C7H12N6O

N-(5-Ethyl-1,2-oxazol-3-yl)imidodicarbonimidic diamide

  • Molecular FormulaC7H12N6O
  • Average mass196.210 Da
  • Monoisotopic mass196.107254 Da
  • ChemSpider ID2308257

More details:






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

Diamide N-(5-éthyl-1,2-oxazol-3-yl)imidodicarbonimidique [French] [ACD/IUPAC Name]
Imidodicarbonimidic diamide, N-(5-ethyl-3-isoxazolyl)- [ACD/Index Name]
N-(5-Ethyl-1,2-oxazol-3-yl)imidodicarbonimidic diamide [ACD/IUPAC Name]
N-(5-Ethyl-1,2-oxazol-3-yl)imidodikohlenstoffimiddiamid [German] [ACD/IUPAC Name]
60959-05-9 [RN]
IMIDODICARBONIMIDIC DIAMIDE,N-(5-ETHYL-3-ISOXAZOLYL)-
N-(5-Ethyl-3-isoxazolyl)imidodicarbonimidic diamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 368.7±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.8±28.4 °C
Index of Refraction: 1.696
Molar Refractivity: 48.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -3.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 129 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 71.8±7.0 dyne/cm
Molar Volume: 125.0±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-006  (Modified Grain method)
    Subcooled liquid VP: 7.34E-005 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):  6.198e+004
       log Kow used: -0.15 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -15.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7088
   Biowin2 (Non-Linear Model)     :   0.6899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5393
 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):  0.00979 Pa (7.34E-005 mm Hg)
  Log Koa (Koawin est  ): 15.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000307 
       Octanol/air (Koa) model:  337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.011 
       Mackay model           :  0.0239 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.1013 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  686.4
      Log Koc:  2.837 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.509E+013  hours   (2.712E+012 days)
    Half-Life from Model Lake : 7.101E+014  hours   (2.959E+013 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       1.78e-010       1.06         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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