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Search term: 618-87-1 (Found by approved synonym)
ChemSpider 2D Image | 3,5-Dinitroaniline | C6H5N3O4

3,5-Dinitroaniline

  • Molecular FormulaC6H5N3O4
  • Average mass183.122 Da
  • Monoisotopic mass183.028000 Da
  • ChemSpider ID11571

More details:

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

210-567-8 [EINECS]
3,5-Dinitroanilin [German] [ACD/IUPAC Name]
3,5-Dinitroaniline [ACD/IUPAC Name]
3,5-Dinitroaniline [French] [ACD/IUPAC Name]
3,5-Dinitrobenzenamine
618-87-1 [RN]
Benzenamine, 3,5-dinitro- [ACD/Index Name]
WNR CZ ENW [WLN]
[618-87-1] [RN]
12068 [PubChem CID]
More...

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

0AHR6K1N73 [DBID]
648811 [Beilstein] [DBID]
MFCD00007263 [DBID] [MDL number]
AO-800/41069722 [DBID]
BRN 0648811 [DBID]
CCRIS 3109 [DBID]
CCRIS 4693 [DBID]
D193402_ALDRICH [DBID]
NSC 284 [DBID]
NSC284 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1783 (estimated with error: 83) NIST Spectra mainlib_235183, replib_80035

    • Retention Index (Lee):

      321.42 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 618871; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 397.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.8±3.0 kJ/mol
Flash Point: 194.4±22.3 °C
Index of Refraction: 1.679
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.15
ACD/KOC (pH 5.5): 182.86
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.15
ACD/KOC (pH 7.4): 182.87
Polar Surface Area: 118 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 79.0±3.0 dyne/cm
Molar Volume: 115.4±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.92E-010 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):  3.154e+005
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3442.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.498E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -18.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1211
   Biowin2 (Non-Linear Model)     :   0.0176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4877  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1655
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3798
 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):  2.56E-008 Pa (1.92E-010 mm Hg)
  Log Koa (Koawin est  ): 17.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  117 
       Octanol/air (Koa) model:  9.02E+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 =   2.0109 E-12 cm3/molecule-sec
      Half-Life =     5.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.827 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    :  255.1
      Log Koc:  2.407 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.689E+016  hours   (4.037E+015 days)
    Half-Life from Model Lake : 1.057E+018  hours   (4.404E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.43e-010       128          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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