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Search term: MF = 'C_{11}H_{10}N_{4}O_{5}'
ChemSpider 2D Image | MFCD05151779 | C11H10N4O5

MFCD05151779

  • Molecular FormulaC11H10N4O5
  • Average mass278.221 Da
  • Monoisotopic mass278.065125 Da
  • ChemSpider ID4713684

More details:

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

2-(5-Nitro-2-oxo-2H-indol-3-yl)hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
ETHYL 2-(5-NITRO-2-OXO-1,2-DIHYDRO-3H-INDOL-3-YLIDENE)HYDRAZINECARBOXYLATE
Ethyl 2-(5-nitro-2-oxo-2H-indol-3-yl)hydrazinecarboxylate [ACD/IUPAC Name]
Ethyl-2-(5-nitro-2-oxo-2H-indol-3-yl)hydrazincarboxylat [German] [ACD/IUPAC Name]
hydrazinecarboxylic acid, 2-(1,2-dihydro-5-nitro-2-oxo-3H-indol-3-ylidene)-, ethyl ester, (2E)-
Hydrazinecarboxylic acid, 2-(5-nitro-2-oxo-2H-indol-3-yl)-, ethyl ester [ACD/Index Name]
MFCD05151779
ethyl (2E)-2-(5-nitro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarboxylate
N'-(5-Nitro-2-oxo-1,2-dihydro-indol-3-ylidene)-hydrazinecarboxylic acid ethyl ester

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

ZINC04702533 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.79
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.58
Polar Surface Area: 126 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 69.2±7.0 dyne/cm
Molar Volume: 172.4±7.0 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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-008  (Modified Grain method)
    Subcooled liquid VP: 7.31E-007 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):  1921
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7317e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -10.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6151
   Biowin2 (Non-Linear Model)     :   0.2805
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4202
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5619
 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):  9.75E-005 Pa (7.31E-007 mm Hg)
  Log Koa (Koawin est  ): 11.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0308 
       Octanol/air (Koa) model:  0.0289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.526 
       Mackay model           :  0.711 
       Octanol/air (Koa) model:  0.698 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5950 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.256000 E-17 cm3/molecule-sec
      Half-Life =     4.477 Days (at 7E11 mol/cm3)
      Half-Life =    107.437 Hrs
   Fraction sorbed to airborne particulates (phi): 0.619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8068
      Log Koc:  3.907 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.101E+009  hours   (4.588E+007 days)
    Half-Life from Model Lake : 1.201E+010  hours   (5.005E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.01e-005       1.96         1000       
   Water     43.7            900          1000       
   Soil      56.2            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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