ChemSpider 2D Image | {[3-(Hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid | C10H11N3O5

{[3-(Hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid

  • Molecular FormulaC10H11N3O5
  • Average mass253.211 Da
  • Monoisotopic mass253.069870 Da
  • ChemSpider ID21378725

More details:

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

{[3-(Hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)acetic acid [ACD/IUPAC Name]
{[3-(Hydrazinocarbonyl)-4-methoxyphenyl]amino}(oxo)essigsäure [German] [ACD/IUPAC Name]
Acide {[3-(hydrazinocarbonyl)-4-méthoxyphényl]amino}(oxo)acétique [French] [ACD/IUPAC Name]
Benzoic acid, 5-[(carboxycarbonyl)amino]-2-methoxy-, 1-hydrazide [ACD/Index Name]
α-(3-hydrazinocarbonyl-4-methoxyanilino)-α-oxoacetic acid

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: 1.647
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -4.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 131 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 72.3±3.0 dyne/cm
Molar Volume: 168.7±3.0 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) =  -2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.79E-009 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):  8.57e+004
       log Kow used: -2.21 (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 :   4.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.609E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.21  (KowWin est)
  Log Kaw used:  -17.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.538
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0417
   Biowin2 (Non-Linear Model)     :   0.9933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8919  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1505  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1139
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2671
 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):  3.72E-007 Pa (2.79E-009 mm Hg)
  Log Koa (Koawin est  ): 15.538
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06 
       Octanol/air (Koa) model:  847 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.9655 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.294 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (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: -2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.132E+016  hours   (8.883E+014 days)
    Half-Life from Model Lake : 2.326E+017  hours   (9.691E+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       5.03e-010       6.59         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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