ChemSpider 2D Image | (2E)-2-(Carbamoylhydrazono)propanoic acid | C4H7N3O3

(2E)-2-(Carbamoylhydrazono)propanoic acid

  • Molecular FormulaC4H7N3O3
  • Average mass145.117 Da
  • Monoisotopic mass145.048737 Da
  • ChemSpider ID4510429

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-carbamoylhydrazinylidene)propanoic acid
(2E)-2-(Carbamoylhydrazono)propanoic acid [ACD/IUPAC Name]
(2E)-2-(Carbamoylhydrazono)propansäure [German] [ACD/IUPAC Name]
(2E)-2-[(CARBAMOYLAMINO)IMINO]PROPANOIC ACID
2704-30-5 [RN]
Acide (2E)-2-(carbamoylhydrazono)propanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-[2-(aminocarbonyl)hydrazinylidene]-, (2E)- [ACD/Index Name]
(2E)-2-(carbamoylhydrazinylidene)propanoic acid
(2E)-2-[(Aminocarbonyl)hydrazono]propanoic acid
(2e)-2-[(aminocarbonyl)hydrazono]propanoicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-51930 [DBID]
MFCD00462853 [DBID]
NSC 3194 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.582
    Molar Refractivity: 31.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.55
    ACD/LogD (pH 5.5): -4.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.82
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 105 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 63.2±7.0 dyne/cm
    Molar Volume: 94.0±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000341 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):  6475
       log Kow used: -0.26 (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 :   1.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.132E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -11.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7511
   Biowin2 (Non-Linear Model)     :   0.8308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2431  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0239  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4620
   Biowin6 (MITI Non-Linear Model):   0.3753
 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):  0.0455 Pa (0.000341 mm Hg)
  Log Koa (Koawin est  ): 10.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.6E-005 
       Octanol/air (Koa) model:  0.0172 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00238 
       Mackay model           :  0.00525 
       Octanol/air (Koa) model:  0.579 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6873 E-12 cm3/molecule-sec
      Half-Life =     3.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.763 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00381 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.673E+009  hours   (1.531E+008 days)
    Half-Life from Model Lake : 4.007E+010  hours   (1.67E+009 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       4.52e-006       95.5         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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