ChemSpider 2D Image | MFCD00463502 | C9H10N2O2

MFCD00463502

  • Molecular FormulaC9H10N2O2
  • Average mass178.188 Da
  • Monoisotopic mass178.074234 Da
  • ChemSpider ID4510413

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(Phenylhydrazono)propanoic acid [ACD/IUPAC Name]
(2E)-2-(phenylhydrazono)propanoic acid|2-(PHENYL-HYDRAZONO)-PROPIONIC ACID
(2E)-2-(Phenylhydrazono)propansäure [German] [ACD/IUPAC Name]
Acide (2E)-2-(phénylhydrazono)propanoïque [French] [ACD/IUPAC Name]
MFCD00463502
Propanoic acid, 2-(2-phenylhydrazinylidene)-, (2E)- [ACD/Index Name]
(2E)-2-(2-PHENYLHYDRAZIN-1-YLIDENE)PROPANOIC ACID
(2E)-2-(2-phenylhydrazinylidene)propanoic acid
(2E)-2-(phenylhydrazinylidene)propanoic acid
(2E)-2-methyl-3-(phenylamino)-3-azaprop-2-enoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 2513 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 327.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 60.1±3.0 kJ/mol
    Flash Point: 151.6±23.2 °C
    Index of Refraction: 1.559
    Molar Refractivity: 49.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): -0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.59
    ACD/LogD (pH 7.4): -1.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 152.0±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000476 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):  3294
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23099 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.563E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -7.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8635
   Biowin2 (Non-Linear Model)     :   0.9489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9811  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.2965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6843
 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):  0.0635 Pa (0.000476 mm Hg)
  Log Koa (Koawin est  ): 9.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-005 
       Octanol/air (Koa) model:  0.000488 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00377 
       Octanol/air (Koa) model:  0.0375 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.3452 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.961 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.61
      Log Koc:  1.391 

 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: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.815E+005  hours   (3.256E+004 days)
    Half-Life from Model Lake : 8.526E+006  hours   (3.553E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0189          5.92         1000       
   Water     24.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 686 hr

    Click to predict properties on the Chemicalize site


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