ChemSpider 2D Image | MFCD00572642 | C18H25N3O5

MFCD00572642

  • Molecular FormulaC18H25N3O5
  • Average mass363.408 Da
  • Monoisotopic mass363.179413 Da
  • ChemSpider ID2113508

More details:

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

2-(3-(N'-OCTANOYL-HYDRAZINO)-3-OXO-PROPIONYLAMINO)-BENZOIC ACID
2-{[3-(2-Octanoylhydrazino)-3-oxopropanoyl]amino}benzoesäure [German] [ACD/IUPAC Name]
2-{[3-(2-Octanoylhydrazino)-3-oxopropanoyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 2-{[3-(2-octanoylhydrazino)-3-oxopropanoyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[1,3-dioxo-3-[2-(1-oxooctyl)hydrazinyl]propyl]amino]- [ACD/Index Name]
MFCD00572642
2-(3-(2-octanoylhydrazinyl)-3-oxopropanamido)benzoic acid
2-[[3-(2-octanoylhydrazinyl)-3-oxopropanoyl]amino]benzoic acid
2-[3-(N'-Octanoyl-hydrazino)-3-oxo-propionylamino]-benzoic acid
2-{[3-(2-octanoylhydrazinyl)-3-oxopropanoyl]amino}benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000573043 [DBID]
SMR000184972 [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: 682.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 105.1±3.0 kJ/mol
    Flash Point: 366.4±27.3 °C
    Index of Refraction: 1.566
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 1.86
    ACD/KOC (pH 5.5): 14.96
    ACD/LogD (pH 7.4): 0.12
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.04
    Polar Surface Area: 125 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 53.0±3.0 dyne/cm
    Molar Volume: 295.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-016  (Modified Grain method)
    Subcooled liquid VP: 4.13E-013 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):  5.281
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68762 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.269E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -19.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0700
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1408
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0633
 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):  5.51E-011 Pa (4.13E-013 mm Hg)
  Log Koa (Koawin est  ): 22.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E+004 
       Octanol/air (Koa) model:  8.55E+009 
   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 =  27.5401 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.661 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    :  1215
      Log Koc:  3.085 

 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: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.028E+017  hours   (2.095E+016 days)
    Half-Life from Model Lake : 5.485E+018  hours   (2.285E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              13.03  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.85  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       7.98e-008       9.32         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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