ChemSpider 2D Image | sivifene | C19H14N4O6

sivifene

  • Molecular FormulaC19H14N4O6
  • Average mass394.338 Da
  • Monoisotopic mass394.091339 Da
  • ChemSpider ID10632319

More details:






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

2675-35-6 [RN]
4,4'-[(2,4-Dinitrophenyl)carbonohydrazonoyl]diphenol [German] [ACD/IUPAC Name]
4,4'-[(2,4-Dinitrophenyl)carbonohydrazonoyl]diphenol [ACD/IUPAC Name]
4,4'-[(2,4-Dinitrophényl)carbonohydrazonoyl]diphénol [French] [ACD/IUPAC Name]
4,4'-{[2-(2,4-dinitrophenyl)hydrazinylidene]methanediyl}diphenol
8965
Methanone, bis(4-hydroxyphenyl)-, 2-(2,4-dinitrophenyl)hydrazone [ACD/Index Name]
sivifène [French] [INN]
sivifeno [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A-007 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 626.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.1±3.0 kJ/mol
Flash Point: 332.8±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 101.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 999.56
ACD/KOC (pH 5.5): 4883.98
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 944.76
ACD/KOC (pH 7.4): 4616.22
Polar Surface Area: 156 Å2
Polarizability: 40.3±0.5 10-24cm3
Surface Tension: 67.1±7.0 dyne/cm
Molar Volume: 267.4±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-015  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  1.206
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.837 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.973E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -17.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1813
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1013  (months      )
   Biowin4 (Primary Survey Model) :   3.1414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6174
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4803
 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):  2.67E-010 Pa (2E-012 mm Hg)
  Log Koa (Koawin est  ): 21.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+004 
       Octanol/air (Koa) model:  8.75E+008 
   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 =  80.9095 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 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    :  8.816E+005
      Log Koc:  5.945 

 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 = 2.573 (BCF = 373.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.53E+015  hours   (3.971E+014 days)
    Half-Life from Model Lake :  1.04E+017  hours   (4.332E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       4.19e-007       3.17         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr




                    

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