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Search term: MF = 'C_{16}H_{13}N_{3}O_{7}'
ChemSpider 2D Image | Methyl 3-{[2-(2-hydroxybenzoyl)hydrazino]carbonyl}-5-nitrobenzoate | C16H13N3O7

Methyl 3-{[2-(2-hydroxybenzoyl)hydrazino]carbonyl}-5-nitrobenzoate

  • Molecular FormulaC16H13N3O7
  • Average mass359.290 Da
  • Monoisotopic mass359.075348 Da
  • ChemSpider ID7459677

More details:

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

1,3-Benzenedicarboxylic acid, 5-nitro-, monomethyl ester, 2-(2-hydroxybenzoyl)hydrazide [ACD/Index Name]
3-{[2-(2-Hydroxybenzoyl)hydrazino]carbonyl}-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Methyl 3-{[2-(2-hydroxybenzoyl)hydrazino]carbonyl}-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-{[2-(2-hydroxybenzoyl)hydrazino]carbonyl}-5-nitrobenzoat [German] [ACD/IUPAC Name]

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

ZINC08039347 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 683.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 367.3±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.13
ACD/BCF (pH 5.5): 24.44
ACD/KOC (pH 5.5): 342.72
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.04
ACD/KOC (pH 7.4): 295.01
Polar Surface Area: 151 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 67.1±3.0 dyne/cm
Molar Volume: 246.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-015  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  118.9
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9125e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.032E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -14.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5614
   Biowin2 (Non-Linear Model)     :   0.5954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4322  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4514
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1270
 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):  1.39E-010 Pa (1.04E-012 mm Hg)
  Log Koa (Koawin est  ): 17.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E+004 
       Octanol/air (Koa) model:  2.84E+004 
   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 =  41.7543 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.074 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    :  688.8
      Log Koc:  2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.777E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.032  days   
  Kb Half-Life at pH 7:      10.315  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.969 (BCF = 9.304)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.546E+013  hours   (1.477E+012 days)
    Half-Life from Model Lake : 3.868E+014  hours   (1.612E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000459        6.15         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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