ChemSpider 2D Image | 1,1'-propane-1,3-diylbis{4-[(E)-(hydroxyimino)methyl]pyridinium} | C15H18N4O2

1,1'-propane-1,3-diylbis{4-[(E)-(hydroxyimino)methyl]pyridinium}

  • Molecular FormulaC15H18N4O2
  • Average mass286.328 Da
  • Monoisotopic mass286.141876 Da
  • ChemSpider ID4590185

  • Charge - Charge

More details:

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

[1,3-Propandiylbis(1-pyridinyl-4-ylidenmethylyliden)]bis(oxoammonium) [German] [ACD/IUPAC Name]
[1,3-Propanediylbis(1-pyridinyl-4-ylidenemethylylidene)]bis(oxoammonium) [ACD/IUPAC Name]
[1,3-Propanediylbis(1-pyridinyl-4-ylidèneméthylylidène)]bis(oxoammonium) [French] [ACD/IUPAC Name]
1,1'-propane-1,3-diylbis{4-[(E)-(hydroxyimino)methyl]pyridinium}
6736-02-3 [RN]
Methanaminium, 1,1'-(1,3-propanediyldi-1-pyridinyl-4-ylidene)bis[N-oxo- [ACD/Index Name]
03/02/6736
5-21-07-00378 [Beilstein]
Pyridinium, 1,1'-(1,3-propanediyl)bis(4-(hydroxyimino)methyl- (9CI)
trimedoxime
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1552160 [DBID]

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

Density:
Boiling Point: 412.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.5±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.18
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.77
ACD/KOC (pH 7.4): 52.46
Polar Surface Area: 69 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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-006  (Modified Grain method)
    Subcooled liquid VP: 7.01E-005 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):  6.461
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  531.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.293E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -9.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2017
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0613  (months      )
   Biowin4 (Primary Survey Model) :   2.8615  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0932
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9709
 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):  0.00935 Pa (7.01E-005 mm Hg)
  Log Koa (Koawin est  ): 13.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.025 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.1471 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.751 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.970000 E-17 cm3/molecule-sec
      Half-Life =     0.582 Days (at 7E11 mol/cm3)
      Half-Life =     13.961 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.299E+005
      Log Koc:  5.114 

 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 = 2.338 (BCF = 217.9)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.031E+008  hours   (8.464E+006 days)
    Half-Life from Model Lake : 2.216E+009  hours   (9.233E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  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       2.3e-005        0.779        1000       
   Water     8.56            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.27            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

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