ChemSpider 2D Image | (1Z)-1-Diazonio-3-[(2,4-dinitrophenyl)amino]-1-propen-2-olate | C9H7N5O5

(1Z)-1-Diazonio-3-[(2,4-dinitrophenyl)amino]-1-propen-2-olate

  • Molecular FormulaC9H7N5O5
  • Average mass265.182 Da
  • Monoisotopic mass265.044708 Da
  • ChemSpider ID4590795

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1-Diazonio-3-[(2,4-dinitrophenyl)amino]-1-propen-2-olat [German] [ACD/IUPAC Name]
(1Z)-1-Diazonio-3-[(2,4-dinitrophenyl)amino]-1-propen-2-olate [ACD/IUPAC Name]
(1Z)-1-Diazonio-3-[(2,4-dinitrophényl)amino]-1-propén-2-olate [French] [ACD/IUPAC Name]
1-Propene-1-diazonium, 3-[(2,4-dinitrophenyl)amino]-2-hydroxy-, inner salt, (1Z)- [ACD/Index Name]
19016-60-5 [RN]
2,4-dinitrophenylglycine diazoketone
2-Propanone, 1-diazo-3-((2,4-dinitrophenyl)amino)-
2-Propanone,1-diazo-3-[(2,4-dinitrophenyl)amino]-

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-023  (Modified Grain method)
    Subcooled liquid VP: 1.65E-019 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):  7.122e+004
       log Kow used: -0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25000 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diazoniums
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.32E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.557E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.67  (KowWin est)
  Log Kaw used:  -22.753  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3941
   Biowin2 (Non-Linear Model)     :   0.0486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4886  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1626
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1173
 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):  2.2E-017 Pa (1.65E-019 mm Hg)
  Log Koa (Koawin est  ): 22.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+011 
       Octanol/air (Koa) model:  2.97E+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 =  62.1060 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.067 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  87.28
      Log Koc:  1.941 

 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: -0.67 (estimated)

 Volatilization from Water:
    Henry LC:  4.32E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+021  hours   (9.231E+019 days)
    Half-Life from Model Lake : 2.417E+022  hours   (1.007E+021 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       9.26e-005       3.53         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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