ChemSpider 2D Image | (2Z)-2-[(N'-Nitrocarbamimidoyl)hydrazono]propanoic acid | C4H7N5O4

(2Z)-2-[(N'-Nitrocarbamimidoyl)hydrazono]propanoic acid

  • Molecular FormulaC4H7N5O4
  • Average mass189.130 Da
  • Monoisotopic mass189.049805 Da
  • ChemSpider ID7872852

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-[(N'-Nitrocarbamimidoyl)hydrazono]propanoic acid
(2Z)-2-{(2E)-[Amino(nitroamino)methylen]hydrazono}propansäure [German] [ACD/IUPAC Name]
(2Z)-2-{(2E)-[Amino(nitroamino)methylene]hydrazono}propanoic acid [ACD/IUPAC Name]
Acide (2Z)-2-{(2E)-[amino(nitroamino)méthylène]hydrazono}propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[(2E)-2-[amino(nitroamino)methylene]hydrazinylidene]-, (2Z)- [ACD/Index Name]
propanoic acid, 2-[2-[(E)-amino(nitroimino)methyl]hydrazinylidene]-, (2Z)-
(2Z)-2-[2-(N'-nitrocarbamimidoyl)hydrazinylidene]propanoic acid
(2Z)-2-{[(E)-amino(nitroimino)methyl]hydrazono}propanoic acid
(2Z)-2-{[(E)-N``-NITROCARBAMIMIDAMIDO]IMINO}PROPANOIC ACID
3-[((1E)-1-amino-2-nitro-2-azavinyl)amino](2Z)-2-methyl-3-azaprop-2-enoic acid

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

A0976/0045629 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 429.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±6.0 kJ/mol
Flash Point: 213.6±24.0 °C
Index of Refraction: 1.655
Molar Refractivity: 39.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.79
ACD/LogD (pH 5.5): -4.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 146 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 84.7±7.0 dyne/cm
Molar Volume: 107.0±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.24E-006  (Modified Grain method)
    Subcooled liquid VP: 0.0001 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):  7.117e+005
       log Kow used: -0.89 (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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -13.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7302
   Biowin2 (Non-Linear Model)     :   0.7243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1458  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3310
   Biowin6 (MITI Non-Linear Model):   0.1443
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9433
 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):  0.0133 Pa (0.0001 mm Hg)
  Log Koa (Koawin est  ): 12.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00806 
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6873 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.918 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.98
      Log Koc:  1.146 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.397E+011  hours   (1.416E+010 days)
    Half-Life from Model Lake : 3.706E+012  hours   (1.544E+011 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       5.63e-008       11.8         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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