ChemSpider 2D Image | Payzone | C14H12N6O6

Payzone

  • Molecular FormulaC14H12N6O6
  • Average mass360.282 Da
  • Monoisotopic mass360.081818 Da
  • ChemSpider ID4863110
  • Double-bond stereo - Double-bond stereo


More details:



Featured data source



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

[[3-(5-Nitro-2-furyl)-1-[2-(5-nitro-2-furyl)vinyl]allylidene]amino]guanidine
1,5-Bis(5-nitro-2-furyl)-3-pentadienone Amidinohydrazone
2-[(1E,4E)-1,5-Bis(5-nitro-2-furyl)-1,4-pentadien-3-yliden]hydrazincarboximidamid [German] [ACD/IUPAC Name]
2-[(1E,4E)-1,5-Bis(5-nitro-2-furyl)-1,4-pentadien-3-ylidene]hydrazinecarboximidamide [ACD/IUPAC Name]
2-[(1E,4E)-1,5-Bis(5-nitro-2-furyl)-1,4-pentadién-3-ylidène]hydrazinecarboximidamide [French] [ACD/IUPAC Name]
2-[(1E,4E)-1,5-Bis(5-nitro-2-furyl)penta-1,4-dien-3-ylidene]hydrazinecarboximidamide
2-[(1E,4E)-1,5-bis(5-nitrofuran-2-yl)penta-1,4-dien-3-ylidene]hydrazinecarboximidamide
2-[3-(5-Nitro-2-furanyl)-1-[2-(5-nitro-2-furanyl)ethenyl]-2-propenylidene]hydrazinecarboximidamide
4I203628MT
804-36-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS110073 [DBID]
AIDS-110073 [DBID]
BRN 4827520 [DBID]
D02534 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 550.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.6±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 86.0±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 7.63
ACD/KOC (pH 5.5): 138.35
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.87
ACD/KOC (pH 7.4): 179.06
Polar Surface Area: 192 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 74.4±7.0 dyne/cm
Molar Volume: 227.6±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-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):  9.254
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1053.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.504E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -15.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0341
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0638  (months      )
   Biowin4 (Primary Survey Model) :   3.1112  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6773
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2679
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 18.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  1.08E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3176 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 179.5175 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.715 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.746E+005
      Log Koc:  5.676 

 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 = 1.440 (BCF = 27.54)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+014  hours   (1.382E+013 days)
    Half-Life from Model Lake : 3.619E+015  hours   (1.508E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.20  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.09  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       1.26e-009       1.4          1000       
   Water     12              1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.182           1.3e+004     0          
     Persistence Time: 2.57e+003 hr




                    

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