ChemSpider 2D Image | N-[4-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonyl)phenyl]propanamide | C19H21N3O5

N-[4-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonyl)phenyl]propanamide

  • Molecular FormulaC19H21N3O5
  • Average mass371.387 Da
  • Monoisotopic mass371.148132 Da
  • ChemSpider ID874855

More details:

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

Benzoic acid, 4-[(1-oxopropyl)amino]-, 2-[2-(2-methoxyphenoxy)acetyl]hydrazide [ACD/Index Name]
N-[4-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonyl)phenyl]propanamid [German] [ACD/IUPAC Name]
N-[4-({2-[(2-Methoxyphenoxy)acetyl]hydrazino}carbonyl)phenyl]propanamide [ACD/IUPAC Name]
N-[4-({2-[2-(2-Méthoxyphénoxy)acétyl]hydrazino}carbonyl)phényl]propanamide [French] [ACD/IUPAC Name]
458553-03-2 [RN]
CPNBLBOOQNYXOH-UHFFFAOYSA-N
MFCD02858469
N-(4-{N'-[2-(2-Methoxy-phenoxy)-acetyl]-hydrazinocarbonyl}-phenyl)-propionamide
N-(4-{N-[2-(2-methoxyphenoxy)acetylamino]carbamoyl}phenyl)propanamide
N-[4-({2-[(2-methoxyphenoxy)acetyl]hydrazinyl}carbonyl)phenyl]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40901130 [DBID]
ZINC00674078 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 691.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 372.2±31.5 °C
    Index of Refraction: 1.595
    Molar Refractivity: 100.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.05
    ACD/KOC (pH 5.5): 110.93
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.04
    ACD/KOC (pH 7.4): 110.79
    Polar Surface Area: 106 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 294.2±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) =  1.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  664.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-015  (Modified Grain method)
    Subcooled liquid VP: 1.46E-012 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):  427.1
       log Kow used: 1.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8281.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.21  (KowWin est)
  Log Kaw used:  -17.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0447
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.6716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2464
 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):  1.95E-010 Pa (1.46E-012 mm Hg)
  Log Koa (Koawin est  ): 18.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E+004 
       Octanol/air (Koa) model:  7.43E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2535 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.716 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  462.6
      Log Koc:  2.665 

 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 = 0.230 (BCF = 1.699)
       log Kow used: 1.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.613E+015  hours   (3.589E+014 days)
    Half-Life from Model Lake : 9.396E+016  hours   (3.915E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       1.7e-006        5.43         1000       
   Water     40.2            1.44e+003    1000       
   Soil      59.7            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.35e+003 hr

    Click to predict properties on the Chemicalize site


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