ChemSpider 2D Image | (4Z,4'Z)-2,2'-[(E)-1,2-Diazenediyl]bis(4-imino-5,5-dimethyl-4,5-dihydro-1H-imidazol-1-ol) | C10H16N8O2

(4Z,4'Z)-2,2'-[(E)-1,2-Diazenediyl]bis(4-imino-5,5-dimethyl-4,5-dihydro-1H-imidazol-1-ol)

  • Molecular FormulaC10H16N8O2
  • Average mass280.286 Da
  • Monoisotopic mass280.139618 Da
  • ChemSpider ID4945273
  • Double-bond stereo - Double-bond stereo


More details:






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

(4Z,4'Z)-2,2'-[(E)-1,2-Diazendiyl]bis(4-imino-5,5-dimethyl-4,5-dihydro-1H-imidazol-1-ol) [German] [ACD/IUPAC Name]
(4Z,4'Z)-2,2'-[(E)-1,2-Diazenediyl]bis(4-imino-5,5-dimethyl-4,5-dihydro-1H-imidazol-1-ol) [ACD/IUPAC Name]
(4Z,4'Z)-2,2'-[(E)-1,2-Diazènediyl]bis(4-imino-5,5-diméthyl-4,5-dihydro-1H-imidazol-1-ol) [French] [ACD/IUPAC Name]
4H-Imidazol-4-imine, 2,2'-[(E)-1,2-diazenediyl]bis[1,5-dihydro-1-hydroxy-5,5-dimethyl-, (4Z,4'Z)- [ACD/Index Name]
11055-58-6 [RN]
41930-15-8 [RN]
42016-23-9 [RN]
Porphyrindin

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

Density: 1.6±0.1 g/cm3
Boiling Point: 376.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 72.3±6.0 kJ/mol
Flash Point: 181.8±23.2 °C
Index of Refraction: 1.740
Molar Refractivity: 69.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -2.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 72.7±7.0 dyne/cm
Molar Volume: 172.5±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) =  -3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-014  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  1e+006
       log Kow used: -3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2537.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.167E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.16  (KowWin est)
  Log Kaw used:  -20.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8552  (months      )
   Biowin4 (Primary Survey Model) :   3.0837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0307
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  2.69E-010 Pa (2.02E-012 mm Hg)
  Log Koa (Koawin est  ): 17.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+004 
       Octanol/air (Koa) model:  3.71E+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 = 132.6691 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.967 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    :  8454
      Log Koc:  3.927 

 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: -3.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.752E+018  hours   (3.647E+017 days)
    Half-Life from Model Lake : 9.547E+019  hours   (3.978E+018 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       8.89e-010       1.93         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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