ChemSpider 2D Image | 2-[3-(3,4-Dihydroxyphenyl)propanoyl]-N-(3,4-dimethoxyphenyl)hydrazinecarboxamide | C18H21N3O6

2-[3-(3,4-Dihydroxyphenyl)propanoyl]-N-(3,4-dimethoxyphenyl)hydrazinecarboxamide

  • Molecular FormulaC18H21N3O6
  • Average mass375.376 Da
  • Monoisotopic mass375.143036 Da
  • ChemSpider ID1085830

More details:

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

2-[3-(3,4-Dihydroxyphenyl)propanoyl]-N-(3,4-dimethoxyphenyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-[3-(3,4-Dihydroxyphenyl)propanoyl]-N-(3,4-dimethoxyphenyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-[3-(3,4-Dihydroxyphényl)propanoyl]-N-(3,4-diméthoxyphényl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3,4-dihydroxy-, 2-[[(3,4-dimethoxyphenyl)amino]carbonyl]hydrazide [ACD/Index Name]
1-[3-(3,4-dihydroxyphenyl)propanoylamino]-3-(3,4-dimethoxyphenyl)urea
3-(3,4-dihydroxyphenyl)-N-{[N-(3,4-dimethoxyphenyl)carbamoyl]amino}propanamide
701276-12-2 [RN]
MFCD05988869

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

ZINC01117472 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.84
    ACD/LogD (pH 5.5): 1.10
    ACD/BCF (pH 5.5): 4.07
    ACD/KOC (pH 5.5): 94.97
    ACD/LogD (pH 7.4): 1.07
    ACD/BCF (pH 7.4): 3.79
    ACD/KOC (pH 7.4): 88.53
    Polar Surface Area: 129 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 275.8±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 9.44E-014 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):  1657
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37452 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -24.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1189
   Biowin2 (Non-Linear Model)     :   0.9897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2913  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4712  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2148
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5260
 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):  1.26E-011 Pa (9.44E-014 mm Hg)
  Log Koa (Koawin est  ): 25.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E+005 
       Octanol/air (Koa) model:  8E+012 
   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 = 212.9434 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  4986
      Log Koc:  3.698 

 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 = 0.200 (BCF = 1.586)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.022E+023  hours   (4.258E+021 days)
    Half-Life from Model Lake : 1.115E+024  hours   (4.645E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.5e-012        1.21         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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