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Search term: MF = 'C_{19}H_{21}N_{3}O_{7}'
ChemSpider 2D Image | 2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate | C19H21N3O7

2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate

  • Molecular FormulaC19H21N3O7
  • Average mass403.386 Da
  • Monoisotopic mass403.137939 Da
  • ChemSpider ID11689171

More details:

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

2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl 9-oxobicyclo[3.3.1]nonane-3-carboxylate [ACD/IUPAC Name]
2-[2-(4-Nitrobenzoyl)hydrazino]-2-oxoethyl-9-oxobicyclo[3.3.1]nonan-3-carboxylat [German] [ACD/IUPAC Name]
9-Oxobicyclo[3.3.1]nonane-3-carboxylate de 2-[2-(4-nitrobenzoyl)hydrazino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Bicyclo[3.3.1]nonane-3-carboxylic acid, 9-oxo-, 2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 698.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 376.1±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 98.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.77
ACD/KOC (pH 5.5): 164.73
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.62
ACD/KOC (pH 7.4): 161.82
Polar Surface Area: 147 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 293.8±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  807.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-024  (Modified Grain method)
    Subcooled liquid VP: 2.87E-020 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):  220.9
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -25.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7360
   Biowin2 (Non-Linear Model)     :   0.7094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4232  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6591
 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):  3.83E-018 Pa (2.87E-020 mm Hg)
  Log Koa (Koawin est  ): 25.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E+011 
       Octanol/air (Koa) model:  5.65E+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 =  37.1479 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.455 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    :  437.4
      Log Koc:  2.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.293E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.116  years  
  Kb Half-Life at pH 7:      51.155  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.881E+024  hours   (7.837E+022 days)
    Half-Life from Model Lake : 2.052E+025  hours   (8.549E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.59e-007       6.91         1000       
   Water     46.1            900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 978 hr

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