ChemSpider 2D Image | TETRAZOLIUM VIOLET FORMAZAN | C23H18N4

TETRAZOLIUM VIOLET FORMAZAN

  • Molecular FormulaC23H18N4
  • Average mass350.416 Da
  • Monoisotopic mass350.153137 Da
  • ChemSpider ID4760820

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-Naphthyl)-2-[(Z)-phenyl(phenylhydrazono)methyl]diazen [German] [ACD/IUPAC Name]
(E)-1-(1-Naphthyl)-2-[(Z)-phenyl(phenylhydrazono)methyl]diazene [ACD/IUPAC Name]
(E)-1-(1-Naphtyl)-2-[(Z)-phényl(phénylhydrazono)méthyl]diazène [French] [ACD/IUPAC Name]
1719-72-8 [RN]
Methanone, [(E)-2-(1-naphthalenyl)diazenyl]phenyl-, 2-phenylhydrazone, (Z)- [ACD/Index Name]
TETRAZOLIUM VIOLET FORMAZAN
[1719-72-8] [RN]
3,5-Diphenyl-1-(1-naphthyl)formazan
MFCD00059534

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

Density: 1.1±0.1 g/cm3
Boiling Point: 524.4±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±25.4 °C
Index of Refraction: 1.638
Molar Refractivity: 110.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59618.51
ACD/KOC (pH 5.5): 91158.84
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59614.51
ACD/KOC (pH 7.4): 91152.74
Polar Surface Area: 49 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 46.3±7.0 dyne/cm
Molar Volume: 307.5±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) =  7.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-010  (Modified Grain method)
    Subcooled liquid VP: 2.35E-008 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):  0.001948
       log Kow used: 7.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0022004 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.237E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.11  (KowWin est)
  Log Kaw used:  -8.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5951
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1684  (months      )
   Biowin4 (Primary Survey Model) :   3.2991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2365
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3499
 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):  3.13E-006 Pa (2.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.957 
       Octanol/air (Koa) model:  2.43E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5133 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.773E+005
      Log Koc:  5.943 

 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 = 1.000 (BCF = 10)
       log Kow used: 7.11 (estimated)

 Volatilization from Water:
    Henry LC:  3.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.436E+007  hours   (1.432E+006 days)
    Half-Life from Model Lake : 3.748E+008  hours   (1.562E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.11  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       0.00326         4.62         1000       
   Water     1.28            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 5.99e+003 hr

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