ChemSpider 2D Image | (1Z,4Z)-3-Benzyl-1,5-bis(diazonio)-1,4-pentadiene-2,4-diolate | C12H10N4O2

(1Z,4Z)-3-Benzyl-1,5-bis(diazonio)-1,4-pentadiene-2,4-diolate

  • Molecular FormulaC12H10N4O2
  • Average mass242.233 Da
  • Monoisotopic mass242.080383 Da
  • ChemSpider ID4675332

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,4Z)-3-Benzyl-1,5-bis(diazonio)-1,4-pentadien-2,4-diolat [German] [ACD/IUPAC Name]
(1Z,4Z)-3-Benzyl-1,5-bis(diazonio)-1,4-pentadiene-2,4-diolate [ACD/IUPAC Name]
(1Z,4Z)-3-Benzyl-1,5-bis(diazonio)-1,4-pentadiène-2,4-diolate [French] [ACD/IUPAC Name]
1,4-Pentadiene-1,5-bis(diazonium), 2,4-dihydroxy-3-(phenylmethyl)-, bis(inner salt), (1Z,4Z)- [ACD/Index Name]
1,1-bis(diazoacetyl)-2-phenylethane
2,4-Pentanedione, 1,5-bis(diazo)-3-(phenylmethyl)- [ACD/Index Name]
35807-86-4 [RN]

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: 6
#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: 102 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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  741.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-022  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  115
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66842 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 :   4.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.881E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -6.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.480
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4391
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7772  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.0833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3248
 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):  9.27E-017 Pa (6.95E-019 mm Hg)
  Log Koa (Koawin est  ): 9.480
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+010 
       Octanol/air (Koa) model:  0.000741 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.056 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.9401 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.136 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  26.47
      Log Koc:  1.423 

 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 = 1.414 (BCF = 25.95)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+005  hours   (8379 days)
    Half-Life from Model Lake : 2.194E+006  hours   (9.142E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.174           1.91         1000       
   Water     25.2            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.268           3.24e+003    0          
     Persistence Time: 476 hr

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