ChemSpider 2D Image | 1-[(1E,2Z)-N-Hydroxy-2-(hydroxyimino)propanimidoyl]-2-aziridinecarboxamide | C6H10N4O3

1-[(1E,2Z)-N-Hydroxy-2-(hydroxyimino)propanimidoyl]-2-aziridinecarboxamide

  • Molecular FormulaC6H10N4O3
  • Average mass186.169 Da
  • Monoisotopic mass186.075287 Da
  • ChemSpider ID21341808
  • Double-bond stereo - Double-bond stereo


More details:






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

1-[(1E,2Z)-N-Hydroxy-2-(hydroxyimino)propanimidoyl]-2-aziridincarboxamid [German] [ACD/IUPAC Name]
1-[(1E,2Z)-N-Hydroxy-2-(hydroxyimino)propanimidoyl]-2-aziridinecarboxamide [ACD/IUPAC Name]
1-[(1E,2Z)-N-Hydroxy-2-(hydroxyimino)propanimidoyl]-2-aziridinecarboxamide [French] [ACD/IUPAC Name]
2-Aziridinecarboxamide, 1-[(1E,2Z)-1,2-bis(hydroxyimino)propyl]- [ACD/Index Name]
1-((1E,2Z)-1,2-bis(hydroxyimino)propyl)aziridine-2-carboxamide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 532.6±53.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±6.0 kJ/mol
    Flash Point: 275.9±30.9 °C
    Index of Refraction: 1.700
    Molar Refractivity: 42.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -2.56
    ACD/LogD (pH 5.5): -1.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.83
    ACD/LogD (pH 7.4): -1.70
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.83
    Polar Surface Area: 111 Å2
    Polarizability: 16.6±0.5 10-24cm3
    Surface Tension: 76.8±7.0 dyne/cm
    Molar Volume: 108.6±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) =  -1.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  418.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  164.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.78E-010  (Modified Grain method)
        Subcooled liquid VP: 2.1E-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):  1.246e+005
           log Kow used: -1.98 (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 :   3.11E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.530E-015 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.98  (KowWin est)
      Log Kaw used:  -16.896  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.916
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8691
       Biowin2 (Non-Linear Model)     :   0.9551
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7335  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7846  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3175
       Biowin6 (MITI Non-Linear Model):   0.1375
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1081
     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):  2.8E-006 Pa (2.1E-008 mm Hg)
      Log Koa (Koawin est  ): 14.916
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.07 
           Octanol/air (Koa) model:  202 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.975 
           Mackay model           :  0.988 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   9.1777 E-12 cm3/molecule-sec
          Half-Life =     1.165 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    13.985 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  489.6
          Log Koc:  2.690 
    
     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: -1.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.569E+015  hours   (1.07E+014 days)
        Half-Life from Model Lake : 2.802E+016  hours   (1.168E+015 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       2.16e-010       28           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






    Advertisement